jla-gardner / load-atomsLinks
⚛ download and manipulate atomistic datasets
☆46Updated 6 months ago
Alternatives and similar repositories for load-atoms
Users that are interested in load-atoms 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…☆89Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- ☆59Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- MLP training for molecular systems☆49Updated last week
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- MACE_Osaka24 models☆15Updated 6 months ago
- python workflow toolkit☆40Updated this week
- Chemical intuition for surface science in a package.☆36Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆49Updated last month
- ☆26Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- MACE-OFF23 models☆40Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Compute neighbor lists for atomistic systems☆53Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- ☆26Updated last month
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago