atomistic-machine-learning / SchNOrbLinks
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
☆69Updated 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"☆85Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- tmQM dataset files☆64Updated 10 months ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- ☆56Updated 4 months ago
- Data analytics for molecular solids melting points☆31Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Representation Learning from Stoichiometry☆60Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆163Updated 7 months ago
- ☆36Updated 2 months ago
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- AIMNet-NSE model☆47Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆123Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Implementation of a machine learned density functional☆36Updated last year
- Official implementation of DeepDFT model☆87Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 6 years ago