ulissigroup / finetunaLinks
Active Learning for Machine Learning Potentials
☆63Updated last month
Alternatives and similar repositories for finetuna
Users that are interested in finetuna are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- ☆40Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated 3 weeks ago
- ☆73Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last month
- A foundational potential energy dataset for materials☆49Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 2 weeks ago
- ☆113Updated this week
- ☆32Updated 3 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Metadynamics code on the G-space.☆14Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆91Updated 3 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- MACE_Osaka24 models☆24Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year