ulissigroup / finetunaLinks
Active Learning for Machine Learning Potentials
☆56Updated last week
Alternatives and similar repositories for finetuna
Users that are interested in finetuna are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- ☆67Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- ☆89Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Statistical Mechanics on Lattices☆82Updated last week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last month
- A foundational potential energy dataset for materials☆39Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆70Updated last month
- A python library for calculating materials properties from the PES☆112Updated this week
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- A... M... L...☆50Updated 3 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆57Updated this week