jla-gardner / load-atomsLinks
⚛ download and manipulate atomistic datasets
☆48Updated last week
Alternatives and similar repositories for load-atoms
Users that are interested in load-atoms are comparing it to the libraries listed below
Sorting:
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- python workflow toolkit☆45Updated this week
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- ☆31Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week
- Alchemical machine learning interatomic potentials☆32Updated last year
- MACE_Osaka24 models☆21Updated 11 months ago
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Chemical intuition for surface science in a package.☆44Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- ☆31Updated 2 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- dataset augmentation for atomistic machine learning☆21Updated 2 weeks ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- ☆64Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- ☆27Updated 4 months ago
- MACE-OFF23 models☆53Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago