microsoft / oneqmcLinks
Pretrained model for molecular wavefunctions
☆52Updated this week
Alternatives and similar repositories for oneqmc
Users that are interested in oneqmc are comparing it to the libraries listed below
Sorting:
- Compute neighbor lists for atomistic systems☆71Updated last week
- python workflow toolkit☆43Updated 3 weeks ago
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆21Updated last week
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- MESS: Modern Electronic Structure Simulations☆43Updated 3 months ago
- graph2mat: Graph to matrix conversion☆19Updated 3 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- ☆21Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated last week
- MACE_Osaka24 models☆25Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆83Updated this week
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- ☆32Updated 3 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆48Updated this week
- Atomistic machine learning models you can use everywhere for everything☆33Updated last week
- ☆33Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆24Updated last year
- PySCF with auto-differentiation☆92Updated last week
- ☆40Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆33Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week