Topic: "materials-informatics"
materialsproject/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Language: Python - Size: 1.02 GB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 1,617 - Forks: 895
whitead/dmol-book
Deep learning for molecules and materials book
Language: Jupyter Notebook - Size: 75.7 MB - Last synced at: 18 days ago - Pushed at: almost 2 years ago - Stars: 641 - Forks: 120
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Size: 5.08 MB - Last synced at: 2 days ago - Pushed at: 8 days ago - Stars: 477 - Forks: 42
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
Size: 155 KB - Last synced at: 1 day ago - Pushed at: 7 months ago - Stars: 437 - Forks: 95
materialsvirtuallab/matgl
Graph deep learning library for materials
Language: Python - Size: 114 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 337 - Forks: 73
usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
Language: Python - Size: 231 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 337 - Forks: 130
sedaoturak/data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Size: 129 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 295 - Forks: 48
janosh/pymatviz
A toolkit for visualizations in materials informatics.
Language: Python - Size: 77.6 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 208 - Forks: 25
anthony-wang/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
Language: Jupyter Notebook - Size: 9.5 MB - Last synced at: 5 months ago - Pushed at: over 1 year ago - Stars: 178 - Forks: 76
RadonPy/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Language: Python - Size: 4.89 MB - Last synced at: 14 days ago - Pushed at: 3 months ago - Stars: 173 - Forks: 25
hachmannlab/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Language: Python - Size: 86.4 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 166 - Forks: 32
BlueQuartzSoftware/DREAM3D
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Language: C++ - Size: 149 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 163 - Forks: 76
projectpages/project-pages
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
Language: JavaScript - Size: 17.6 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 146 - Forks: 355
abinit/abipy
Open-source library for analyzing the results produced by ABINIT
Language: Python - Size: 428 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 120 - Forks: 103
SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Language: Python - Size: 89.9 MB - Last synced at: 17 days ago - Pushed at: 10 months ago - Stars: 109 - Forks: 65
WMD-group/SMACT
Python package to aid materials design and informatics
Language: Python - Size: 44.3 MB - Last synced at: 4 days ago - Pushed at: 18 days ago - Stars: 107 - Forks: 26
anthony-wang/CrabNet
Predict materials properties using only the composition information!
Language: Python - Size: 429 MB - Last synced at: about 1 month ago - Pushed at: about 2 years ago - Stars: 101 - Forks: 31
xiaohang007/SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
Language: Python - Size: 386 MB - Last synced at: 20 days ago - Pushed at: about 1 month ago - Stars: 99 - Forks: 43
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, Matpes)
Language: Shell - Size: 37.1 KB - Last synced at: 6 days ago - Pushed at: 28 days ago - Stars: 96 - Forks: 10
Bin-Cao/Bgolearn 📦
[Materials & Design 2024] A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning
Language: Jupyter Notebook - Size: 420 MB - Last synced at: 15 days ago - Pushed at: about 2 months ago - Stars: 91 - Forks: 15
SMTG-Bham/ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
Language: Python - Size: 101 MB - Last synced at: 4 days ago - Pushed at: 3 months ago - Stars: 91 - Forks: 20
SUNCAT-Center/CatKit
General purpose tools for high-throughput catalysis
Language: Python - Size: 24.9 MB - Last synced at: 10 days ago - Pushed at: 10 months ago - Stars: 91 - Forks: 53
SUNCAT-Center/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Language: Python - Size: 9.71 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 90 - Forks: 101
JaGeo/LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Language: Python - Size: 146 MB - Last synced at: 4 days ago - Pushed at: 18 days ago - Stars: 86 - Forks: 31
ncfrey/resources
A Highly Opinionated List of Open Source Materials Informatics Resources
Size: 23.4 KB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 81 - Forks: 18
aronwalsh/MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Language: Jupyter Notebook - Size: 88 MB - Last synced at: 15 days ago - Pushed at: 2 months ago - Stars: 79 - Forks: 11
aksub99/MolDQN-pytorch
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Language: Python - Size: 3.05 MB - Last synced at: 19 days ago - Pushed at: about 2 years ago - Stars: 78 - Forks: 26
basf/mlipx
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
Language: Python - Size: 4.06 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 76 - Forks: 6
sparks-baird/self-driving-lab-demo
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
Language: Jupyter Notebook - Size: 213 MB - Last synced at: 21 days ago - Pushed at: 27 days ago - Stars: 75 - Forks: 11
chiang-yuan/llamp
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
Language: Jupyter Notebook - Size: 13.7 MB - Last synced at: 19 days ago - Pushed at: 6 months ago - Stars: 75 - Forks: 13
aksub99/molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Language: Jupyter Notebook - Size: 2.92 MB - Last synced at: 23 days ago - Pushed at: about 4 years ago - Stars: 65 - Forks: 16
lamm-mit/Graph-Aware-Transformers
Graph-Aware Attention for Adaptive Dynamics in Transformers
Language: Python - Size: 146 KB - Last synced at: 20 days ago - Pushed at: 4 months ago - Stars: 55 - Forks: 5
GLambard/SMILES-X
Autonomous characterization of molecular compounds from small datasets without descriptors
Language: Jupyter Notebook - Size: 2.17 MB - Last synced at: 20 days ago - Pushed at: about 2 years ago - Stars: 44 - Forks: 13
WMD-group/PDynA
Python package to analyse the structural dynamics of perovskites
Language: Python - Size: 97.9 MB - Last synced at: 15 days ago - Pushed at: 4 months ago - Stars: 41 - Forks: 3
sparks-baird/mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
Language: Python - Size: 88.7 MB - Last synced at: 14 days ago - Pushed at: 8 months ago - Stars: 41 - Forks: 9
Ramprasad-Group/polygnn
polyGNN is a Python library to automate ML model training for polymer informatics.
Language: Python - Size: 22 MB - Last synced at: 19 days ago - Pushed at: 3 months ago - Stars: 37 - Forks: 8
ncfrey/pumml
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
Language: Python - Size: 10.2 MB - Last synced at: 2 days ago - Pushed at: about 1 year ago - Stars: 37 - Forks: 13
sparks-baird/xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Language: Python - Size: 21.2 MB - Last synced at: 4 days ago - Pushed at: over 1 year ago - Stars: 37 - Forks: 3
sparks-baird/matbench-genmetrics
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
Language: Jupyter Notebook - Size: 8.23 MB - Last synced at: 4 days ago - Pushed at: 11 months ago - Stars: 36 - Forks: 2
pedrobcst/Xerus
XRay Estimation and Refinement Using Similarity (XERUS)
Language: Python - Size: 17 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 31 - Forks: 6
molmd/mispr
A software for automating materials science computations
Language: Python - Size: 11.7 MB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 30 - Forks: 6
materialsvirtuallab/matpes
A foundational potential energy dataset for materials
Language: Jupyter Notebook - Size: 91.7 MB - Last synced at: 21 days ago - Pushed at: 30 days ago - Stars: 28 - Forks: 4
mpds-io/mpds-api
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Language: HTML - Size: 1.01 MB - Last synced at: 5 days ago - Pushed at: 3 months ago - Stars: 27 - Forks: 5
hhaoyan/awesome-textmining-materials-science
Collection of papers on text mining for materials science
Size: 14.6 KB - Last synced at: 2 days ago - Pushed at: almost 5 years ago - Stars: 27 - Forks: 4
PhasesResearchLab/pySIPFENN
Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
Language: Python - Size: 26.5 MB - Last synced at: about 13 hours ago - Pushed at: about 14 hours ago - Stars: 23 - Forks: 4
amkrajewski/nimCSO
nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to optimize the data availability and density for applications such as machine learning.
Language: Nim - Size: 12.1 MB - Last synced at: 4 days ago - Pushed at: 5 months ago - Stars: 23 - Forks: 2
ncfrey/pytopomat
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Language: Python - Size: 285 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 23 - Forks: 13
janosh/ffonons
Phonons from ML force fields
Language: Python - Size: 144 MB - Last synced at: 6 days ago - Pushed at: 18 days ago - Stars: 19 - Forks: 1
lamm-mit/FieldCompleter
GAN/convolutional and Transformer models to predict missing mechanical information given limited known data in part of the domain, and further characterize the composite geometries from the recovered mechanical fields for 2D and 3D complex microstructures
Language: Python - Size: 244 KB - Last synced at: 26 days ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 4
tilde-lab/tilde 📦
Materials informatics framework for ab initio data repositories
Language: Python - Size: 56 MB - Last synced at: 6 days ago - Pushed at: over 2 years ago - Stars: 18 - Forks: 4
JuDFTteam/masci-tools
Post-processing toolkit for electronic structure calculations
Language: Python - Size: 115 MB - Last synced at: 16 days ago - Pushed at: 4 months ago - Stars: 17 - Forks: 10
CederGroupHub/s4
Solid-state synthesis science analyzer. Thermo, features, ML, and more.
Language: Jupyter Notebook - Size: 91.5 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 17 - Forks: 5
yu9824/ternary-diagram
This package makes it easier for you to draw beautiful ternary diagram without pymatgen.
Language: Python - Size: 17.1 MB - Last synced at: 16 days ago - Pushed at: 2 months ago - Stars: 16 - Forks: 2
eltonpan/zeosyn_dataset
ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)
Language: Jupyter Notebook - Size: 1.14 GB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 16 - Forks: 0
sparks-baird/CrabNet Fork of anthony-wang/CrabNet
Predict materials properties using only the composition information!
Language: HTML - Size: 393 MB - Last synced at: 4 days ago - Pushed at: 8 months ago - Stars: 16 - Forks: 5
blokhin/materials-informatics-tutorial
A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
Language: Jupyter Notebook - Size: 2.59 MB - Last synced at: 7 days ago - Pushed at: 7 months ago - Stars: 15 - Forks: 2
Materials-Consortia/optimade-tutorial-exercises
Tutorial exercises for the OPTIMADE API
Language: Jupyter Notebook - Size: 1.59 MB - Last synced at: 23 days ago - Pushed at: over 1 year ago - Stars: 15 - Forks: 7
omron-sinicx/crystalformer
The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)
Language: Python - Size: 3.15 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 14 - Forks: 0
dasfex/notes
Some advanced notes from different programming fields.
Size: 583 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 14 - Forks: 0
mpes-kit/fuller
Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data
Language: Jupyter Notebook - Size: 25.9 MB - Last synced at: 5 days ago - Pushed at: 9 days ago - Stars: 13 - Forks: 2
sekocha/pypolymlp
Generator of polynomial machine learning potentials
Language: C++ - Size: 79 MB - Last synced at: 7 days ago - Pushed at: 8 days ago - Stars: 12 - Forks: 4
Exabyte-io/materials-designer
A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.
Language: JavaScript - Size: 17.7 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 11 - Forks: 10
lamalab-org/structuregraph-helpers
Helpers for working with pymatgen structure graphs.
Language: Python - Size: 140 KB - Last synced at: 4 days ago - Pushed at: 3 months ago - Stars: 11 - Forks: 1
mpds-io/mpds-ml-labs
This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
Language: HTML - Size: 760 KB - Last synced at: 5 days ago - Pushed at: 6 months ago - Stars: 11 - Forks: 2
sparks-baird/mp-time-split 📦
Use time-splits for Materials Project entries for generative modeling benchmarking.
Language: Jupyter Notebook - Size: 1.79 MB - Last synced at: 14 days ago - Pushed at: almost 2 years ago - Stars: 11 - Forks: 0
jan-janssen/conda-forge-contribution
My contributions to the conda-forge community - over 950 packages with a total of over 350 million downloads and approximately 300 000 downloads per day - primarily focused on materials informatics.
Language: HTML - Size: 25.2 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 10 - Forks: 11
raymond-yiqunwang/deepKNet
PointNet-based 3D deep learning model designed for decoding the structure-property relationship for generic crystalline materials.
Language: Python - Size: 4.93 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 10 - Forks: 2
pozzo-research-group/HEAD
Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C
Language: Jupyter Notebook - Size: 14.8 MB - Last synced at: 14 days ago - Pushed at: about 1 year ago - Stars: 9 - Forks: 2
enze-chen/mi-book-2022
Jupyter Book source files for 2022 MSD summer research internship.
Language: Jupyter Notebook - Size: 52.6 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 9 - Forks: 5
sgbaird-5DOF/interp
Interpolate grain boundary properties in a 5 degree-of-freedom sense via a novel distance metric.
Language: MATLAB - Size: 607 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 9 - Forks: 2
WMD-group/SMACT_workflows
Computational experiments using SMACT for materials design
Language: Jupyter Notebook - Size: 2.47 MB - Last synced at: about 1 year ago - Pushed at: almost 5 years ago - Stars: 9 - Forks: 0
BlueQuartzSoftware/simplnx
The backend algorithms and framework associated with DREAM3DNX, a data analysis program for materials science data analytics
Language: C++ - Size: 157 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 8 - Forks: 10
bobleesj/structure-analyzer-featurizer
An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordination numbers from .cif files
Language: Python - Size: 1020 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 8 - Forks: 2
tilde-lab/optimade.science
A "sky-scanner" Optimade browser-only GUI
Language: Svelte - Size: 2.31 MB - Last synced at: 7 days ago - Pushed at: 11 months ago - Stars: 8 - Forks: 4
cseeg/DiSCoVeR-SuperCon-NOMAD-SMACT
Composition-based predictions for chemically novel, high-temperature superconductors.
Language: Jupyter Notebook - Size: 72.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 1
sparks-baird/nomad-examples
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
Language: Python - Size: 25.4 KB - Last synced at: 17 days ago - Pushed at: about 3 years ago - Stars: 8 - Forks: 0
soap-tastes-ok/thermo-ml
Thermodynamics powered by Machine Learning
Language: Python - Size: 1.15 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 8 - Forks: 1
codesavory/EverythingCG
Knowledge hub to share and learn the state-of-the-art developments in computer graphics.
Size: 101 KB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 8 - Forks: 2
khujsak/VriPY
Periodic Voronoi Tesselation of Crystals and Feature Extraction for Quantum Machine Learning in Python
Language: Python - Size: 11.7 KB - Last synced at: over 1 year ago - Pushed at: about 7 years ago - Stars: 8 - Forks: 1
olivettigroup/synthesis-api
Codebase for Synthesis Project API server
Language: Python - Size: 1.45 MB - Last synced at: about 1 year ago - Pushed at: over 7 years ago - Stars: 8 - Forks: 0
Exabyte-io/made
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
Language: Python - Size: 3.38 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 7 - Forks: 3
ireaml/compchem_toolkit
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Language: Python - Size: 311 KB - Last synced at: 8 days ago - Pushed at: 9 days ago - Stars: 7 - Forks: 2
Exabyte-io/esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Language: Python - Size: 8.52 MB - Last synced at: 8 days ago - Pushed at: 9 days ago - Stars: 7 - Forks: 4
Exabyte-io/documentation
Exabyte.io platform documentation containing a detailed explanation of the entities, and their relationship, as well as a list of hands-on video tutorials.
Language: Python - Size: 14.1 MB - Last synced at: 26 days ago - Pushed at: about 2 months ago - Stars: 7 - Forks: 2
mpds-io/tutorial
Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)
Language: HTML - Size: 5.69 MB - Last synced at: 5 days ago - Pushed at: 12 months ago - Stars: 7 - Forks: 1
sparks-baird/bayes-opt-particle-packing
Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces
Language: HTML - Size: 255 MB - Last synced at: 23 days ago - Pushed at: about 2 years ago - Stars: 7 - Forks: 0
ihalage/Finder
Formula graph self-attention network for representation-domain independent materials discovery (Finder)
Language: Python - Size: 17.7 MB - Last synced at: 10 months ago - Pushed at: over 2 years ago - Stars: 7 - Forks: 1
Exabyte-io/api-examples
Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models
Language: Jupyter Notebook - Size: 50.7 MB - Last synced at: 12 days ago - Pushed at: 22 days ago - Stars: 6 - Forks: 3
sekocha/lammps-polymlp-package
A user package of LAMMPS software enabling simulations using linearized machine learning potentials
Language: C++ - Size: 722 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 6 - Forks: 4
JuDFTteam/aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
Language: Python - Size: 36.3 MB - Last synced at: 13 days ago - Pushed at: 9 months ago - Stars: 6 - Forks: 6
amkrajewski/PhD-Dissertation
My "Efficient Materials Informatics between Rockets and Electrons" PhD Dissertation in Materials Science and Engineering, defended on May 20th 2024, concisely spanning 352 pages and 109 figures.
Language: TeX - Size: 212 MB - Last synced at: 14 days ago - Pushed at: 10 months ago - Stars: 6 - Forks: 0
tilde-lab/quantum_esperanto
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
Language: Cython - Size: 723 KB - Last synced at: 14 days ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 1
mpds-io/mpds-client
MPDS API client library in Python
Language: Python - Size: 623 KB - Last synced at: 14 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 4
hhaoyan/mbtr
A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
Language: Jupyter Notebook - Size: 4.91 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 0
darkreactions/ESCALATE_Capture
Data capture and experimental interfacing software for chemistry (part 1 of 2)
Language: Python - Size: 14.9 MB - Last synced at: about 1 year ago - Pushed at: almost 3 years ago - Stars: 6 - Forks: 2
NU-CUCIS/MDN-GAN
A General Framework Combining Generative Adversarial Networks and Mixture Density Networks for Inverse Modeling in Microstructural Materials Design
Language: Python - Size: 2.37 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 3
olivettigroup/synthesis-database-public
Codebase for compiling a database of materials syntheses
Language: Python - Size: 19.5 KB - Last synced at: about 1 year ago - Pushed at: almost 8 years ago - Stars: 6 - Forks: 2
omron-sinicx/crystalframer
The official code respository for "Rethinking the role of frames for SE(3)-invariant crystal structure modeling" (ICLR 2025)
Language: Python - Size: 1.83 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 5 - Forks: 0
tilde-lab/yascheduler
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
Language: Python - Size: 581 KB - Last synced at: 6 days ago - Pushed at: 21 days ago - Stars: 5 - Forks: 4
basf/pytopas
Bruker's TOPAS X-ray diffraction calculations parser
Language: Python - Size: 1.1 MB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 2