lmhale99 / iprPyLinks
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
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- DFT simulation of He atom☆13Updated 3 years ago
- Generate symmetrized force constants☆21Updated this week
- Tools for machine learnt interatomic potentials☆29Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆16Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 9 months ago
- ☆16Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆33Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- Draft for my book about implementing density functional theory☆19Updated 2 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated this week
- Geometric analysis of crystal structures☆15Updated 2 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆8Updated 2 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆23Updated last month
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆20Updated last year
- A general parser for VASP☆13Updated this week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 5 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆57Updated 3 weeks ago