jamesrhester / pycifrw
☆28Updated 3 weeks ago
Alternatives and similar repositories for pycifrw:
Users that are interested in pycifrw are comparing it to the libraries listed below
- Crystal structure container and parsers for structure formats.☆35Updated 4 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 2 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆61Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆52Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles☆10Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 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…☆72Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Python package to analyse the structural dynamics of perovskites☆40Updated 3 months ago
- Defect analysis modules for pymatgen☆47Updated this week
- ☆41Updated last month
- Yaff is yet another force-field code☆34Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆37Updated last week
- ☆19Updated this week
- Band structure unfolding made easy!☆46Updated last week
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- ☆66Updated last year
- ☆44Updated 9 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 11 months ago
- Reads crystallographic cif files and simulates diffraction☆59Updated last month
- ☆58Updated 4 months ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆25Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago