argonne-lcf / molanLinks
Data analytics for molecular solids melting points
☆31Updated 2 years ago
Alternatives and similar repositories for molan
Users that are interested in molan are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- tmQM dataset files☆54Updated 6 months ago
- AIMNet-NSE model☆46Updated last year
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆70Updated 6 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- ☆51Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 3 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- ☆61Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆54Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Δ-QML for medicinal chemistry☆102Updated 5 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆66Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆49Updated last week
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 4 years ago