lmhale99 / iprPy
NIST Interatomic Potential Repository property calculation tools
☆12Updated last week
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☆32Updated last year
- 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 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated 2 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆30Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Massively parallel vibrational mode calculator.☆23Updated 8 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆55Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated last week
- Geometric analysis of crystal structures☆15Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- python workflow toolkit☆37Updated last month
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆17Updated 10 months 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
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 8 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 6 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last month
- high dimensional neural network potential☆23Updated 2 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Band structure unfolding made easy!☆50Updated this week
- Draft for my book about implementing density functional theory☆19Updated 2 weeks ago
- DFT simulation of He atom☆13Updated 3 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆19Updated 5 months ago