jamesrhester / pycifrwLinks
☆35Updated 2 months ago
Alternatives and similar repositories for pycifrw
Users that are interested in pycifrw are comparing it to the libraries listed below
Sorting:
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- ☆44Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- Python tools to handle CP2K output files☆45Updated last week
- ☆72Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated last week
- LAMMPS plugin for AiiDA☆26Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated last week
- This software is a general purpose classical simulation package. Online documentation available at:☆81Updated last week
- Debye's scattering equation & other analysis of atomistic models.☆57Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆45Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆107Updated last week
- ☆45Updated 5 years ago
- Building blocks for scientific data pipelines☆43Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- ☆50Updated this week
- Thermodynamic Phase Diagram Generator☆56Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- 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
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week