mendeleev | pypi | Package Usage

rosaann/Molecular_ch

Size: 90.8 KB - Last synced: about 2 years ago - Pushed: almost 3 years ago

maarlf/vasp

Material informatics related code.

Size: 4.28 MB - Last synced: about 2 years ago - Pushed: over 2 years ago

sriharijayaram5/PAGEX

A comprehensive software for computing photon and charged particle interaction parameters

Size: 12.3 MB - Last synced: about 2 years ago - Pushed: over 2 years ago

aplowman/castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

Size: 3.7 MB - Last synced: about 2 months ago - Pushed: about 3 years ago

JasonGibsonUfl/materialsweb

Size: 60.2 MB - Last synced: over 1 year ago - Pushed: over 2 years ago

rseng/rsepedia-analysis

Exploring clustering of research software encyclopedia entries

Size: 435 MB - Last synced: 12 months ago - Pushed: 12 months ago

EmilSkaaning/DeepStruc

DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.

Size: 83.4 MB - Last synced: 11 months ago - Pushed: over 1 year ago

TrustyJAID/Trusty-cogs

A variety of utility cogs and fun cogs including Hockey information from the NHL, badge creation from discord user information, starboard for use on Redbot, twitch follow notifications and more.

Size: 17.9 MB - Last synced: 12 days ago - Pushed: 12 days ago

nlesc-nano/swan

Statistical models to predict new materials

Size: 152 MB - Last synced: 29 days ago - Pushed: about 2 years ago

atomec-project/atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Size: 7.66 MB - Last synced: 2 days ago - Pushed: over 1 year ago

MRChemSoft/mrchem-gui

Graphical front-end for MRChem

Size: 30.3 KB - Last synced: about 2 years ago - Pushed: almost 3 years ago

bjmorgan/python_in_chemistry

Size: 19.4 MB - Last synced: 19 days ago - Pushed: 19 days ago

Xiangyan93/mgktools

Package for marginalized graph kernel.

Size: 855 KB - Last synced: 23 days ago - Pushed: 4 months ago

MrRobot2211/qosf-tasks

Solved tasks for qosf mentorship

Size: 2.94 MB - Last synced: about 2 months ago - Pushed: about 4 years ago

ryienh/gnn-ops-benchmark

Profiling and benchmarking Pytorch operations relevant to SOTA graph neural network architectures

Size: 12 MB - Last synced: over 1 year ago - Pushed: over 1 year ago

Buddyboy201/top_pro_pack-v3

Size: 1.13 MB - Last synced: 9 months ago - Pushed: 9 months ago

kjappelbaum/structure_comp 📦

Python package for removal of duplicates in (solid state) structural databases

Size: 1.75 MB - Last synced: 5 days ago - Pushed: over 4 years ago

DS3Lab/RosENet

Size: 107 MB - Last synced: over 1 year ago - Pushed: about 4 years ago

annabelflook/mr_calculator

A calculator to return the molecular weight from a molecular formula.

Size: 8.79 KB - Last synced: about 2 years ago - Pushed: about 4 years ago

lkfo415579/torch_projects

Size: 145 KB - Last synced: about 2 years ago - Pushed: almost 3 years ago

boschresearch/BCAI_kaggle_CHAMPS 📦

Bosch solution to CHAMPS Kaggle competition

Size: 72.3 KB - Last synced: 6 months ago - Pushed: 8 months ago

rfforelli/Unsupervised_Rotation_1

Size: 13.2 MB - Last synced: about 2 years ago - Pushed: almost 3 years ago

SCM-NV/nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials

Size: 41.7 MB - Last synced: 28 days ago - Pushed: 11 months ago

lukmuk/manuca

Manuca is a small Python command-line program to calculate physical properties of compounds.

Size: 182 KB - Last synced: over 1 year ago - Pushed: over 1 year ago

andre.s.462/biopymlff

Machine Learning Force Fields for biochemical systems

Last synced: over 2 years ago

pierre-24/nachos

NACHOS, the nice (Romberg) triangles!

Size: 29.7 MB - Last synced: 2 months ago - Pushed: about 1 year ago

Gumgo91/CombineMols

Easy to combine two molecules

Size: 14.6 KB - Last synced: 8 months ago - Pushed: almost 4 years ago

ur-whitelab/nlcc-data

Benchmark dataset and evaluation for large language models that generate code

Size: 71.1 MB - Last synced: about 1 month ago - Pushed: over 2 years ago

lan496/jax-xtal

An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)

Size: 472 KB - Last synced: over 1 year ago - Pushed: over 2 years ago

ltm-erlangen/deal.ii-qc

quasi-continuum approach implemented using deal.II library

Size: 2.25 MB - Last synced: about 1 year ago - Pushed: about 3 years ago

pythoninchemistry/intro_python_chemists

An open-source, online textbook introducing Python programming to chemistry students

Size: 9.66 MB - Last synced: about 2 years ago - Pushed: over 4 years ago

kaylai/MetalSilicateFO2

Python code and accompanying jupyter notebook to calculate non-ideal activity coefficients for Fe in Fe-rich metallic melt and FeO in silicate melt, plus subsequent fO2 calculator.

Size: 495 KB - Last synced: 20 days ago - Pushed: about 2 years ago

yhtang/graphdot

Last synced: 30 days ago

wdwzyyg/atomai Fork of pycroscopy/atomai

Deep and Machine Learning for Microscopy

Size: 161 MB - Last synced: almost 2 years ago - Pushed: over 2 years ago

OpenChemistry/mongochemdeploy

Scripts to install/deploy the MongoChem server/web client

Size: 2.06 MB - Last synced: 15 days ago - Pushed: over 1 year ago

TheShubhendra/vidya-discord

A discord bot

Size: 105 KB - Last synced: about 2 years ago - Pushed: about 3 years ago

brunocuevas/a2md

Anisotropic Models of Electron Density

Size: 6.8 MB - Last synced: about 2 years ago - Pushed: over 2 years ago

sczesla/PyAstronomy

A collection of astronomy-related routines in Python

Size: 3.34 MB - Last synced: 30 days ago - Pushed: 8 months ago

jaromrax/linux

remarks created during installations of ubuntu and debain flavours

Last synced: almost 2 years ago

nosnowowie93347/Terrabot

My first discord bot

Size: 33.2 MB - Last synced: over 1 year ago - Pushed: over 1 year ago

larsbratholm/champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition

Size: 1.4 GB - Last synced: 3 days ago - Pushed: about 3 years ago

ORNL/HydraGNN

Distributed PyTorch implementation of multi-headed graph convolutional neural networks

Size: 8.82 MB - Last synced: 2 days ago - Pushed: 2 days ago

SeJV/MaterialsCombiner

Combines Apis of multiple materials databases

Size: 85.9 KB - Last synced: 12 months ago - Pushed: over 2 years ago

pierre-24/qcip_tools

Quantum Chemistry In Python (QCIP) tools package.

Size: 8.38 MB - Last synced: 16 days ago - Pushed: 6 months ago

aplowman/atomistic-simulation

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

Size: 707 KB - Last synced: about 2 years ago - Pushed: over 2 years ago

victorgarric/APT_stats

A python package to calculate the probability of ions in Atomic Probe Tomography results and correlate with DA values.

Size: 143 KB - Last synced: about 1 month ago - Pushed: over 3 years ago

yobc401/ai4STEM

Size: 97.2 MB - Last synced: about 2 years ago - Pushed: about 3 years ago

NLESC-JCER/QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems

Size: 47.1 MB - Last synced: 3 days ago - Pushed: 3 days ago

ryancflam/findseed

A Discord bot with various features both useful and useless.

Last synced: almost 2 years ago

davidxbuck/adventofcode

Advent of Code 2018, 2019, 2020

Size: 1.18 MB - Last synced: over 1 year ago - Pushed: over 1 year ago

PIMELAB/GIPPE-RPT

Radioactive Particle Tracking Toolkit

Size: 9.27 MB - Last synced: about 2 years ago - Pushed: over 2 years ago

hubzero/simtool

Simulation Tool Library

Size: 325 KB - Last synced: 22 days ago - Pushed: 2 months ago

ziatdinovmax/atomai Fork of pycroscopy/atomai

Deep and machine learning for atomic-scale and mesoscale data

Size: 194 MB - Last synced: over 1 year ago - Pushed: over 1 year ago

GHzytp/atomai Fork of pycroscopy/atomai

Deep and Machine Learning for Microscopy

Size: 194 MB - Last synced: about 1 year ago - Pushed: about 1 year ago

Package Usage: pypi: mendeleev

Dependent Repos 84

kjappelbaum/structure_comp 📦

boschresearch/BCAI_kaggle_CHAMPS 📦

wdwzyyg/atomai Fork of pycroscopy/atomai

ziatdinovmax/atomai Fork of pycroscopy/atomai

yuvipanda/mybinder.org-analytics 📦

nxwi/illacceptanything Fork of illacceptanything/illacceptanything

GHzytp/atomai Fork of pycroscopy/atomai