lmhale99 / iprPy
NIST Interatomic Potential Repository property calculation tools
☆12Updated last month
Alternatives and similar repositories for iprPy:
Users that are interested in iprPy are comparing it to the libraries listed below
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Generate symmetrized force constants☆21Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated 2 weeks ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆20Updated last year
- DFT simulation of He atom☆13Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated this week
- Tools for machine learnt interatomic potentials☆28Updated this week
- Geometric analysis of crystal structures☆15Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 months ago
- ☆15Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆31Updated 2 months ago
- ☆16Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated 3 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated last week
- Phonons from ML force fields☆19Updated last month
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Grand canonical optimization of grain boundary phases.☆19Updated this week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- A general parser for VASP☆13Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated this week
- ☆19Updated 4 months ago
- python workflow toolkit☆39Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago