schwallergroup / lmkanLinks
☆17Updated 3 months ago
Alternatives and similar repositories for lmkan
Users that are interested in lmkan are comparing it to the libraries listed below
Sorting:
- train and use graph-based ML models of potential energy surfaces☆118Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆32Updated this week
- Computing representations for atomistic machine learning☆74Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated last month
- MACE-OFF23 models☆58Updated 11 months ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- MESS: Modern Electronic Structure Simulations☆43Updated 3 months ago
- Compute neighbor lists for atomistic systems☆70Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆82Updated this week
- MLP training for molecular systems☆55Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆91Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- ☆15Updated last year
- ☆23Updated 2 years ago
- Pretrained model for molecular wavefunctions☆52Updated 3 weeks ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- MACE_Osaka24 models☆24Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- ☆12Updated 11 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆56Updated 2 weeks ago
- tmQM dataset files☆62Updated 9 months ago