pyscal / pyscal3Links
More efficient and faster version of pyscal
☆21Updated 3 months ago
Alternatives and similar repositories for pyscal3
Users that are interested in pyscal3 are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- Generate symmetrized force constants☆24Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆26Updated 9 months ago
- ☆18Updated 4 years ago
- Grand canonical optimization of grain boundary phases.☆26Updated 3 months ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- Tracking citations of atomistic simulation engines☆23Updated 2 weeks ago
- AiiDA tutorials web site☆24Updated 11 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Library for Crystal Symmetry in Rust☆53Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- high dimensional neural network potential☆22Updated 2 years ago
- ☆17Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆40Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 weeks ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated 2 weeks ago
- Defect analysis modules for pymatgen☆54Updated last week
- ☆23Updated this week