mir-group / allegro-pol
☆12Updated last week
Alternatives and similar repositories for allegro-pol:
Users that are interested in allegro-pol are comparing it to the libraries listed below
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated last week
- Phonons from ML force fields☆19Updated 2 weeks ago
- ☆21Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated last month
- Reproduction of CGCNN with fine-tuning for predicting material properties☆12Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 4 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 5 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 3 months ago
- Tutorial to learn basic features of atomate2☆14Updated 7 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Tools for machine learnt interatomic potentials☆26Updated last week
- Compute neighbor lists for atomistic systems☆52Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Generate symmetrized force constants☆21Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆55Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆27Updated last week
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Atomistic machine learning models you can use everywhere for everything☆14Updated this week
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months ago
- python workflow toolkit☆37Updated 2 months ago
- ☆20Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 5 months ago
- ☆12Updated 3 months ago
- Alchemical machine learning interatomic potentials☆14Updated 5 months ago