jla-gardner / load-atoms
⚛ download and manipulate atomistic datasets
☆43Updated 3 months ago
Alternatives and similar repositories for load-atoms:
Users that are interested in load-atoms are comparing it to the libraries listed below
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆72Updated 3 weeks ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- ☆24Updated 11 months ago
- MACE-OFF23 models☆31Updated last month
- MLP training for molecular systems☆43Updated last week
- Compute neighbor lists for atomistic systems☆49Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆78Updated this week
- MACE_Osaka24 models☆14Updated 3 months ago
- ☆49Updated 2 months ago
- A fully featured ASE calculator for xTB☆17Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Computing representations for atomistic machine learning☆66Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated last month
- Force-field-enhanced Neural Networks optimized library☆28Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 4 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- ☆23Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆27Updated 7 months ago