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Public development project of the LAMMPS MD software package
Created
2013-08-09
38,907 commits to develop branch, last one 3 days ago
A deep learning package for many-body potential energy representation and molecular dynamics
Created
2017-12-12
2,501 commits to r2 branch, last one about a month ago
pyiron - an integrated development environment (IDE) for computational materials science.
Created
2018-03-22
7,506 commits to main branch, last one 25 days ago
LAMMPS tutorials for Beginners
Created
2020-04-02
46 commits to master branch, last one about a year ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Created
2017-06-22
2,105 commits to master branch, last one 27 days ago
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Created
2016-12-01
947 commits to master branch, last one 2 months ago
LAMMPS inputs and data files
Created
2020-11-21
344 commits to main branch, last one 2 months ago
Collective variables library for molecular simulation and analysis programs
Created
2013-05-23
4,084 commits to master branch, last one 3 days ago
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Created
2016-07-07
413 commits to master branch, last one 14 days ago
Tool to build force field input files for molecular simulation
Created
2013-12-06
206 commits to master branch, last one 3 months ago
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Created
2022-03-17
108 commits to develop branch, last one 5 months ago
Phonon anharmonicity analysis from molecular dynamics
Created
2014-06-06
1,113 commits to master branch, last one about a year ago
Software Suite for Advanced General Ensemble Simulations
Created
2016-09-30
1,435 commits to release-0.9 branch, last one 2 years ago
LAMMPS tutorials for both beginners and advanced users
Created
2021-01-20
1,182 commits to version2.0 branch, last one 2 days ago
a python package for the interfacial analysis of molecular simulations
Created
2017-02-23
547 commits to master branch, last one 22 days ago
LAMMPS interface for phonon calculations using phonopy
Created
2018-01-10
171 commits to master branch, last one 7 months 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
Gromacs to Lammps simulation converter
Created
2018-04-19
489 commits to 27ene19 branch, last one 5 months ago
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with so...
ase
cp2k
cpmd
lammps
python
sqlite
preprocessing
postprocessing
parameter-sweep
quantum-espresso
kernel-regression
molecular-dynamics
polynomial-regression
radial-basis-function
kernel-ridge-regression
multivariate-regression
quasi-harmonic-approximation
radial-distribution-function
radial-pair-correlation-function
Created
2016-02-05
1,373 commits to master branch, last one 9 months ago
A Python library and command line interface for automated free energy calculations
Created
2021-07-16
1,040 commits to main branch, last one about a month ago
Python library written in C++ for calculation of local atomic structural environment
Created
2018-08-01
1,047 commits to master branch, last one 4 months ago
Generating Deep Potential with Python
Created
2021-04-06
1,966 commits to main branch, last one about a month ago
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Created
2023-01-31
488 commits to main branch, last one 4 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