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MDAnalysis is a Python library to analyze molecular dynamics simulations.
Created
2015-04-04
7,048 commits to develop branch, last one a day ago
NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
30,965 commits to master branch, last one about a month ago
Accurate Neural Network Potential on PyTorch
Created
2018-04-02
434 commits to master branch, last one 6 months ago
Molecular simulation in Julia
Created
2018-05-15
1,776 commits to master branch, last one 3 days ago
Tensorflow + Molecules = TensorMol
Created
2016-10-28
1,724 commits to master branch, last one 6 years ago
MoleculeKit: Your favorite molecule manipulation kit
Created
2019-03-28
874 commits to main branch, last one 21 days ago
Universal extensible molecular simulation engine
Created
2015-05-25
1,007 commits to master branch, last one 3 months ago
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Created
2014-09-29
1,995 commits to westpa2 branch, last one a day ago
A hierarchical, component based molecule builder
Created
2013-10-23
2,641 commits to main branch, last one 21 days ago
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema
data-parsing
file-formats
input-output
file-converter
file-conversion
quantum-chemistry
molecular-dynamics
file-format-library
molecular-mechanics
molecular-simulation
computational-biology
computational-physics
file-format-converter
theoretical-chemistry
computational-chemistry
quantum-chemistry-packages
quantum-chemistry-programs
molecular-dynamics-simulation
molecular-electronic-structure
Created
2017-08-13
1,372 commits to main branch, last one 3 days ago
A package for atom-typing as well as applying and disseminating forcefields
Created
2015-04-16
885 commits to main branch, last one 15 days ago
Monte Carlo and Molecular Dynamics Simulation Package
Created
2017-02-25
1,193 commits to master branch, last one 4 months ago
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Created
2013-01-15
3,628 commits to master branch, last one 4 days ago
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Created
2020-05-15
3,155 commits to main branch, last one 2 days ago
An interoperable Python framework for biomolecular simulation.
Created
2023-01-26
4,260 commits to devel branch, last one 14 days ago
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Created
2024-01-18
11 commits to main branch, last one 2 months ago
Physical validation of molecular simulations
Created
2017-05-08
458 commits to main branch, last one 5 months ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
200 commits to main branch, last one 12 days ago
Neural relational inference for molecular dynamics simulations
Created
2021-01-30
28 commits to main branch, last one about a year ago
Sire Molecular Simulations Framework
Created
2023-01-06
3,917 commits to devel branch, last one about a month ago
The architector python package - for 3D metal complex design. C22085
Created
2022-11-30
127 commits to main branch, last one 3 months ago