jamesrhester / pycifrwLinks
☆36Updated 2 months ago
Alternatives and similar repositories for pycifrw
Users that are interested in pycifrw are comparing it to the libraries listed below
Sorting:
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- Python tools to handle CP2K output files☆46Updated this week
- ☆51Updated this week
- Defect analysis modules for pymatgen☆61Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆108Updated 2 weeks ago
- ☆44Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆86Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago
- ☆73Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆98Updated 2 months ago
- ☆45Updated 5 years ago
- Debye's scattering equation & other analysis of atomistic models.☆57Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Tutorials for using the pymatgen library☆63Updated 7 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- General purpose tools for high-throughput catalysis☆100Updated 7 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆101Updated last week
- LAMMPS plugin for AiiDA☆26Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- Generating Deep Potential with Python☆71Updated this week
- Constant potential method in LAMMPS☆53Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated 4 months ago
- Grand canonical optimization of grain boundary phases.☆31Updated 8 months ago
- machine learning interatomic potentials aiida plugin☆18Updated 3 weeks ago