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MDAnalysis is a Python library to analyze molecular dynamics simulations.
Created
2015-04-04
7,124 commits to develop branch, last one 7 hours ago
NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
31,192 commits to master branch, last one 10 days ago
Accurate Neural Network Potential on PyTorch
Created
2018-04-02
434 commits to master branch, last one about a year ago
Molecular simulation in Julia
Created
2018-05-15
1,918 commits to master branch, last one 24 hours 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
983 commits to main branch, last one 2 days ago
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Created
2014-09-29
2,028 commits to westpa2 branch, last one 8 days ago
Universal extensible molecular simulation engine
Created
2015-05-25
1,007 commits to master branch, last one 10 months ago
A hierarchical, component based molecule builder
Created
2013-10-23
2,702 commits to main branch, last one 2 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
1,569 commits to main branch, last one 5 months ago
A package for atom-typing as well as applying and disseminating forcefields
Created
2015-04-16
931 commits to main branch, last one 11 days ago
An interoperable Python framework for biomolecular simulation.
Created
2023-01-26
4,572 commits to devel branch, last one 8 days ago
Monte Carlo and Molecular Dynamics Simulation Package
Created
2017-02-25
1,194 commits to master branch, last one 5 months ago
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Created
2020-05-15
3,463 commits to main branch, last one 2 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 9 months ago
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Created
2013-01-15
3,700 commits to master branch, last one about a month ago
Physical validation of molecular simulations
Created
2017-05-08
459 commits to main branch, last one 5 months ago
Neural relational inference for molecular dynamics simulations
Created
2021-01-30
28 commits to main branch, last one 2 years ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
250 commits to main branch, last one about a month ago
Sire Molecular Simulations Framework
Created
2023-01-06
4,408 commits to devel branch, last one 8 days ago
The architector python package - for 3D metal complex design. C22085
Created
2022-11-30
127 commits to main branch, last one 9 months ago
This repository has no description...
Created
2024-03-05
170 commits to main branch, last one 21 days ago
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
Created
2023-04-20
857 commits to master branch, last one 3 days ago