pyscal / pyscal3Links
More efficient and faster version of pyscal
☆25Updated 6 months ago
Alternatives and similar repositories for pyscal3
Users that are interested in pyscal3 are comparing it to the libraries listed below
Sorting:
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆14Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Generate symmetrized force constants☆26Updated this week
- Utility for applying the distortion symmetry method.☆28Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- Phonons for AiiDA☆20Updated last week
- Defect analysis modules for pymatgen☆59Updated this week
- Tools for machine learnt interatomic potentials☆39Updated 3 weeks ago
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- Phonons from ML force fields☆23Updated 5 months ago
- Quick tools for materials chemistry☆19Updated last year
- Library for Crystal Symmetry in Rust☆64Updated last week
- ☆21Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- AiiDA tutorials web site☆24Updated 2 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 7 months ago
- ☆19Updated 7 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago