MorrowChem / how-to-validate-potentialsLinks
Some tutorial-style examples for validating machine-learned interatomic potentials
☆35Updated last year
Alternatives and similar repositories for how-to-validate-potentials
Users that are interested in how-to-validate-potentials are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆67Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆19Updated last week
- ☆26Updated 2 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 2 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- ☆21Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆118Updated this week
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆13Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- python workflow toolkit☆43Updated this week
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆24Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- A collection of files related to machine learning force fields☆21Updated last year