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MOSP Public
Forked from mosp-catalysis/MOSPPython GNU General Public License v3.0 UpdatedSep 13, 2024 -
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dxtb Public
Forked from grimme-lab/dxtbEfficient And Fully Differentiable Extended Tight-Binding
Python Apache License 2.0 UpdatedAug 5, 2024 -
chgnet Public
Forked from CederGroupHub/chgnetPretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Python Other UpdatedAug 1, 2024 -
order Public
Forked from ipudu/order🚰 A tool to characterize the local structure of liquid water by geometric order parameters.
Python MIT License UpdatedJul 31, 2024 -
Neural-Network-Models-for-Chemistry Public
Forked from Eipgen/Neural-Network-Models-for-ChemistryA collection of Nerual Network Models for chemistry
UpdatedJul 17, 2024 -
OpenMMPol Public
Forked from Molecolab-Pisa/OpenMMPolan open-source implementation of induced point-dipole polarizable embedding
Fortran GNU Lesser General Public License v3.0 UpdatedJun 28, 2024 -
lammps-input-files Public
Forked from simongravelle/lammps-input-filesLAMMPS inputs and data files
GNU General Public License v3.0 UpdatedJun 2, 2024 -
gocia Public
Forked from zishengz/gociaGlobal Optimizer for Clusters, Interfaces, and Adsorbates
Python GNU General Public License v3.0 UpdatedJun 1, 2024 -
HamGNN Public
Forked from QuantumLab-ZY/HamGNNAn E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
C GNU General Public License v3.0 UpdatedMay 25, 2024 -
beautiful-atoms Public
Forked from beautiful-atoms/beautiful-atomsPython module for drawing and rendering beautiful atoms and molecules using Blender.
Python GNU General Public License v3.0 UpdatedMay 10, 2024 -
AdsorbML Public
Forked from Open-Catalyst-Project/AdsorbMLCorresponding dataset and tools for the AdsorbML manuscript.
Jupyter Notebook MIT License UpdatedMay 7, 2024 -
pygenMoSl Public
The code for the generation of MoSl adsorbate descriptor.
Python UpdatedMay 4, 2024 -
zhihu-download Public
Forked from chenluda/zhihu-download将知乎专栏文章转换为 Markdown 文件保存到本地
Python UpdatedApr 29, 2024 -
viamd Public
Forked from scanberg/viamdVisual Interactive Analysis of Molecular Dynamics
C++ MIT License UpdatedApr 12, 2024 -
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mlcolvar Public
Forked from luigibonati/mlcolvarA unified framework for machine learning collective variables for enhanced sampling simulations
Python MIT License UpdatedApr 6, 2024 -
abacus-develop Public
Forked from deepmodeling/abacus-developAn electronic structure package based on either plane wave basis or numerical atomic orbitals.
C++ GNU Lesser General Public License v3.0 UpdatedApr 1, 2024 -
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cp2k-smeagol-examples Public
Forked from cucinotta-group/cp2k-smeagol-examplesC UpdatedMar 19, 2024 -
echo Public
Forked from zishengz/echoElectro-Chemical Optimizer
Python GNU General Public License v3.0 UpdatedMar 11, 2024 -
qwrap Public
Forked from jhenin/qwrapFast PBC wrapping and unwrapping for VMD
C++ GNU General Public License v3.0 UpdatedFeb 26, 2024 -
INTERFACE-force-field-and-surface-models Public
Forked from hendrikheinz/INTERFACE-force-field-and-surface-modelsA force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
UpdatedFeb 14, 2024 -
styles Public
Forked from citation-style-language/stylesOfficial repository for Citation Style Language (CSL) citation styles.
Ruby UpdatedJan 25, 2024 -
AI2BMD Public
Forked from microsoft/AI2BMDAI-powered ab initio biomolecular dynamics simulation
MIT License UpdatedJan 24, 2024 -
KirariNto Public
Forked from RimoAccelerator/KirariNtoA Python program for excited state tracking during geometry optimization.
Python UpdatedJan 13, 2024 -
ProDy Public
Forked from prody/ProDyA Python Package for Protein Dynamics Analysis
Python Other UpdatedJan 7, 2024 -
NeuralForceField Public
Forked from learningmatter-mit/NeuralForceFieldNeural Network Force Field based on PyTorch
Jupyter Notebook MIT License UpdatedJan 7, 2024