ulissigroup / finetunaLinks
Active Learning for Machine Learning Potentials
☆56Updated last month
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)☆71Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- ☆67Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- ☆30Updated last month
- A foundational potential energy dataset for materials☆40Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Wyckoff Inorganic Crystal Generator Framework☆23Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- ☆90Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆72Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆91Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- ☆25Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- add the influence of external field to REANN model☆25Updated 11 months ago