mir-group / allegro-polLinks
☆28Updated 2 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:
- ☆26Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 2 weeks ago
- A collection of files related to machine learning force fields☆21Updated last year
- Phonons from ML force fields☆23Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- ☆21Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated this week
- MACE_Osaka24 models☆18Updated 9 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated last month
- Active Learning for Machine Learning Potentials☆58Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆60Updated last week
- ML potentials via transfer learning☆19Updated last month
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Tutorial to learn basic features of atomate2☆14Updated last year
- Tools for machine learnt interatomic potentials☆38Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆33Updated 6 months ago