GitHub topics: atomistic-simulations
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language: Fortran - Size: 29.2 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 367 - Forks: 170
GMPavanLab/dynsight
A framework for the analysis of the dynamics of particle trajectories
Language: Python - Size: 88.2 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 1 - Forks: 6
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Language: Fortran - Size: 4.72 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 219 - Forks: 74
metatensor/metatrain
Training and evaluating machine learning models for atomistic systems.
Language: Python - Size: 81.4 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 32 - Forks: 10
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Language: Python - Size: 4.03 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 740 - Forks: 159
autoatml/autoplex
Code for automated fitting of machine learned interatomic potentials.
Language: Python - Size: 107 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 78 - Forks: 14
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
Language: Fortran - Size: 5.41 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 665 - Forks: 160
basf/autoadsorbate
Chemical intuition for surface science in a package.
Language: Jupyter Notebook - Size: 6.04 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 36 - Forks: 4
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Language: Python - Size: 542 KB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 399 - Forks: 56
andeplane/atomify
Real time molecular dynamics in the browser using LAMMPS
Language: C++ - Size: 243 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 58 - Forks: 8
lab-cosmo/atomistic-cookbook
A collection of simulation recipes for the atomic-scale modeling of materials and molecules
Language: Python - Size: 68.9 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 23 - Forks: 3
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Language: Python - Size: 13.1 MB - Last synced at: 11 days ago - Pushed at: 2 months ago - Stars: 307 - Forks: 79
lumol-org/lumol
Universal extensible molecular simulation engine
Language: Rust - Size: 4.53 MB - Last synced at: 16 days ago - Pushed at: over 1 year ago - Stars: 198 - Forks: 19
VectorInstitute/AtomGen
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
Language: Python - Size: 2.26 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 6 - Forks: 0
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: 17 days ago - Pushed at: 3 months ago - Stars: 341 - Forks: 130
chiang-yuan/muse
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
Language: Python - Size: 2.19 MB - Last synced at: 4 days ago - Pushed at: 30 days ago - Stars: 5 - Forks: 0
ryokbys/nap
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
Language: Fortran - Size: 13.8 MB - Last synced at: 13 days ago - Pushed at: 18 days ago - Stars: 22 - Forks: 4
sedaoturak/Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Language: Jupyter Notebook - Size: 1.49 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 12 - Forks: 3
marrink-lab/polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Language: Python - Size: 6.37 MB - Last synced at: 22 days ago - Pushed at: about 1 month ago - Stars: 152 - Forks: 26
jan-janssen/LangSim
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
Language: Jupyter Notebook - Size: 41.8 MB - Last synced at: 25 days ago - Pushed at: 8 months ago - Stars: 63 - Forks: 14
enze-chen/grip
Grand canonical optimization of grain boundary phases.
Language: Python - Size: 2.99 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 19 - Forks: 3
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: about 1 month ago - Pushed at: about 1 month ago - Stars: 438 - Forks: 95
MulSKIPS/MulSKIPS
A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.
Language: Fortran - Size: 9.61 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 9 - Forks: 6
deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Language: Python - Size: 739 KB - Last synced at: 11 days ago - Pushed at: 12 days ago - Stars: 27 - Forks: 20
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
Size: 224 KB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 1,220 - Forks: 220
nuts-org/simpyson
A python interface for SIMPSON
Language: Python - Size: 3.35 MB - Last synced at: 13 days ago - Pushed at: 14 days ago - Stars: 3 - Forks: 4
ltalirz/dftpicker
Pick the most accurate DFT code for your chemical system
Language: JavaScript - Size: 248 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 0
vinayak-gholap1993/Geometric-Multigrid-preconditioners-for-long-range-Coulomb-interaction
Master's Project on Geometric multigrid preconditioners for the Poisson problem using the deal.II FEM library
Language: C++ - Size: 777 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 1
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
Language: Fortran - Size: 2.03 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 231 - Forks: 49
ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
Language: JavaScript - Size: 64.4 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 19 - Forks: 12
aplowman/atomistic
Build atomistic structures such as grain boundaries with Python
Language: Python - Size: 148 KB - Last synced at: 5 days ago - Pushed at: about 3 years ago - Stars: 4 - Forks: 1
Anselmoo/atomistic-toolbox 📦
An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen
Language: JavaScript - Size: 1.74 MB - Last synced at: 6 days ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
flame-code/FLAME
FLAME: a library for atomistic modeling environments
Language: Fortran - Size: 25.4 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 26 - Forks: 5
rgaveiga/moladspy
Manipulation of molecules adsorbed on a substrate.
Language: Python - Size: 232 KB - Last synced at: 26 days ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 1
rashidrafeek/ASEAtoms.jl
Wrapper around ASE Atoms object following the AtomsBase interface
Language: Julia - Size: 14.6 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 311 KB - Last synced at: 2 months ago - Pushed at: 5 months ago - Stars: 12 - Forks: 2
ltalirz/asetk
Toolkit using the Atomistic Simulation Environment (ASE)
Language: Python - Size: 191 KB - Last synced at: about 1 month ago - Pushed at: about 5 years ago - Stars: 19 - Forks: 10
Jonas-Finkler/RMSD-finder
Program to determine the minimal RMSD between two atomic configurations
Language: Fortran - Size: 1.71 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 1
tilde-lab/aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 1.05 MB - Last synced at: 17 days ago - Pushed at: 10 months ago - Stars: 3 - Forks: 4
icme-ufabc/pylmpmc
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
Language: Python - Size: 23.4 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
MaginnGroup/Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Language: Fortran - Size: 65.2 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 35 - Forks: 20
SINGROUP/Pysic
Modular package for atomistic simulations based on Python.
Language: Fortran - Size: 16.4 MB - Last synced at: about 1 year ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0
SINGROUP/lammpser
Bottom-up topology maker for LAMMPS
Language: Python - Size: 25.4 KB - Last synced at: about 1 year ago - Pushed at: over 8 years ago - Stars: 5 - Forks: 0
Binxu-Stack/Voronoi-vector
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
Language: C++ - Size: 42 KB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 5 - Forks: 0
Binxu-Stack/D2min
Solve the d2min field of two configurations
Language: TeX - Size: 104 KB - Last synced at: over 1 year ago - Pushed at: almost 7 years ago - Stars: 2 - Forks: 1
stefanbringuier/HowToSOVITO
A series of recipes and tutorials on how to use python scripting with OVITO
Language: Jupyter Notebook - Size: 33.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0
MorrowChem/RingsStatisticsMatter.jl
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
Language: Julia - Size: 4.63 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 2
WEI-zixiong/Amorphous_Li-Si_Project
Machine learning atomic interaction potential
Language: Python - Size: 82 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
karpathyan/ASD2VTK
ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.
Language: Python - Size: 4.55 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 1
phillpot-group/atat-scripts
Scripts related to the Alloy Theoretic Automated Toolkit
Language: Shell - Size: 4.88 KB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 2 - Forks: 0
phillpot-group/gulp-scripts
Scripts related to the General Utility Lattice Program
Size: 1000 Bytes - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 0
SINGROUP/MechAFM
Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
Language: C++ - Size: 493 KB - Last synced at: about 1 year ago - Pushed at: almost 8 years ago - Stars: 1 - Forks: 2
sedaoturak/ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Language: Jupyter Notebook - Size: 86.9 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
aplowman/castep-parse
Input file writers and output file readers for the density functional theory code CASTEP.
Language: Python - Size: 3.7 MB - Last synced at: about 1 month ago - Pushed at: about 3 years ago - Stars: 7 - Forks: 4
mfherbst/asedftk 📦
ASE-compatible calculator for DFTK
Language: Julia - Size: 143 KB - Last synced at: 18 days ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0
lmpizarro/atomistic_simulation
basic monte carlo and molecular dynamics
Language: Mathematica - Size: 26.1 MB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 2 - Forks: 0
funkymunkycool/Cube-Toolz
Python tool to manipulate Gaussian cube files
Language: Python - Size: 18.7 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 27 - Forks: 11
htahmasbi/FLAME
Fully loaded atomistic modeling environment
Language: Fortran - Size: 24.3 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0
boyarchenkov/idgpu
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
Language: C# - Size: 266 KB - Last synced at: over 2 years ago - Pushed at: about 10 years ago - Stars: 0 - Forks: 0
aplowman/atomistic-simulation
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
Language: Python - Size: 707 KB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 3
hegoimanzano/KIMERA
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
Language: C++ - Size: 3.1 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 2
CCCofficial/ML_spike_protein
codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
Language: Jupyter Notebook - Size: 12.6 MB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 0
funkymunkycool/smooth_trajectory
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Language: Python - Size: 58.1 MB - Last synced at: over 2 years ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0