33 results found Sort:
- Filter by Primary Language:
- Python (18)
- C++ (6)
- Jupyter Notebook (3)
- MATLAB (2)
- Fortran (1)
- TypeScript (1)
- +
Public development project of the LAMMPS MD software package
Created
2013-08-09
43,414 commits to develop branch, last one a day ago
A deep learning package for many-body potential energy representation and molecular dynamics
Created
2017-12-12
3,180 commits to r3.0 branch, last one about a month ago
pyiron - an integrated development environment (IDE) for computational materials science.
Created
2018-03-22
7,578 commits to main branch, last one a day ago
LAMMPS tutorials for Beginners
Created
2020-04-02
46 commits to master branch, last one 2 years ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
Created
2017-06-22
2,110 commits to master branch, last one 4 months ago
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Created
2016-12-01
1,011 commits to master branch, last one 20 days ago
LAMMPS inputs and data files
Created
2020-11-21
350 commits to main branch, last one 6 months ago
Collective variables library for molecular simulation and analysis programs
Created
2013-05-23
4,376 commits to master branch, last one a day ago
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Created
2016-07-07
430 commits to master branch, last one 13 days ago
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Created
2022-03-17
110 commits to develop branch, last one 2 months ago
Tool to build force field input files for molecular simulation
Created
2013-12-06
210 commits to master branch, last one about a month ago
Phonon anharmonicity analysis from molecular dynamics
Created
2014-06-06
1,127 commits to master branch, last one 8 months ago
LAMMPS tutorials for both beginners and advanced users
Created
2021-01-20
1,305 commits to main branch, last one 19 days ago
Software Suite for Advanced General Ensemble Simulations
Created
2016-09-30
1,435 commits to release-0.9 branch, last one 3 years ago
LAMMPS interface for phonon calculations using phonopy
Created
2018-01-10
178 commits to master branch, last one 7 months ago
a python package for the interfacial analysis of molecular simulations
Created
2017-02-23
559 commits to master branch, last one 23 days ago
Gromacs to Lammps simulation converter
Created
2018-04-19
489 commits to 27ene19 branch, last one about a year ago
A Python library and command line interface for automated free energy calculations
Created
2021-07-16
1,096 commits to main branch, last one 3 months ago
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Created
2020-05-15
3,594 commits to main branch, last one 8 days 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
1,393 commits to master branch, last one 8 months ago
Generating Deep Potential with Python
Created
2021-04-06
2,139 commits to main branch, last one 2 months ago
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Created
2023-01-31
859 commits to main branch, last one 22 days ago
Python library written in C++ for calculation of local atomic structural environment
Created
2018-08-01
1,048 commits to master branch, last one 7 months ago
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
Created
2018-09-11
54 commits to master branch, last one 21 days ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
268 commits to main branch, last one 20 days ago
VSCODE extension for language support of LAMMPS scripts
Created
2019-10-17
509 commits to master branch, last one about a month ago
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Created
2021-01-09
12,311 commits to main branch, last one a day ago
针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。
Created
2020-04-17
12 commits to master branch, last one 3 years ago
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Created
2020-12-13
22 commits to main branch, last one 3 years ago
LAMMPS input from lammpstutorials.github.io
Created
2024-01-06
91 commits to main branch, last one 8 months ago