atomistic-machine-learning / SchNOrbLinks
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
☆70Updated 6 years ago
Alternatives and similar repositories for SchNOrb
Users that are interested in SchNOrb are comparing it to the libraries listed below
Sorting:
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- tmQM dataset files☆56Updated 7 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 5 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- ☆53Updated 2 weeks ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Updated 2 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- ☆61Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆157Updated 4 months ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆99Updated 10 months ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆28Updated 5 years ago
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- AI-enhanced computational chemistry☆113Updated this week
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆113Updated 8 months ago
- ☆36Updated this week
- Molecular structure optimizer☆126Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆135Updated this week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago