ML-Materials-Standards / ml-materials-checklist
☆31Updated 5 months ago
Alternatives and similar repositories for ml-materials-checklist:
Users that are interested in ml-materials-checklist are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆34Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆51Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆71Updated last week
- python workflow toolkit☆37Updated last month
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆10Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- ☆24Updated 11 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆18Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 4 months ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Input script for Monte Carlo (GCMC) simulations☆17Updated 6 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆23Updated last month
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 weeks ago
- ☆13Updated last year
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆22Updated 3 years ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- Sparse Gaussian Process Potentials☆27Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 8 months ago