rubber-duck-debug / qml-lightningLinks
Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate models in lightning-fast time.
☆14Updated last year
Alternatives and similar repositories for qml-lightning
Users that are interested in qml-lightning are comparing it to the libraries listed below
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- An ecosystem for digital reticular chemistry☆52Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- A Python package to compute and analyze transport properties.☆16Updated 5 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated last month
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- python library for atomistic machine learning☆93Updated last week
- tmQM dataset files☆63Updated 10 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆36Updated 8 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 11 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆48Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year