mir-group / allegro-polLinks
☆28Updated 3 months ago
Alternatives and similar repositories for allegro-pol
Users that are interested in allegro-pol are comparing it to the libraries listed below
Sorting:
- ☆27Updated last month
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- A collection of files related to machine learning force fields☆21Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- MACE_Osaka24 models☆19Updated 10 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- ☆21Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- Phonons from ML force fields☆23Updated 3 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆63Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 4 months ago
- Tutorial to learn basic features of atomate2☆14Updated last year
- ML potentials via transfer learning☆20Updated 2 months ago