Fung-Lab / MatterTuneLinks
A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
☆60Updated last week
Alternatives and similar repositories for MatterTune
Users that are interested in MatterTune are comparing it to the libraries listed below
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- train and use graph-based ML models of potential energy surfaces☆107Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- Active Learning for Machine Learning Potentials☆58Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆69Updated 3 weeks 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
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- ☆61Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated 3 weeks ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- MACE-OFF23 models☆47Updated 8 months ago
- ☆30Updated last week
- Object-oriented refactoring of the YARP package☆20Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆125Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- ☆97Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆84Updated 2 weeks ago
- A universal interatomic potential for advanced materials modeling☆70Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- MACE_Osaka24 models☆18Updated 9 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆107Updated last month
- ☆26Updated last month
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago