lmhale99 / iprPyLinks
NIST Interatomic Potential Repository property calculation tools
☆12Updated this week
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below
Sorting:
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Draft for my book about implementing density functional theory☆19Updated 4 months ago
- DFT simulation of He atom☆13Updated 3 years ago
- python workflow toolkit☆40Updated 3 weeks ago
- Generate symmetrized force constants☆22Updated this week
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 11 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆17Updated 4 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 9 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- On-the-fly generator of space-group irreducible representations☆52Updated this week
- ☆12Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆35Updated 5 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆59Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆33Updated this week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆8Updated 5 months ago
- ☆12Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆18Updated last week
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 3 weeks ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆30Updated last month
- interacting Dynamic Electrons Approach☆27Updated last month
- Library for Crystal Symmetry in Rust☆53Updated this week
- Utility for applying the distortion symmetry method.☆28Updated last year