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:
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆67Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Phonons from ML force fields☆23Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- Active Learning for Machine Learning Potentials☆56Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- A collection of files related to machine learning force fields☆21Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- ☆24Updated 2 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆70Updated last month
- Band structure unfolding made easy!☆53Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆13Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- A python library for calculating materials properties from the PES☆112Updated last week
- Random symmetric initialization of crystals☆22Updated 7 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆110Updated this week