argonne-lcf / molan
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:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- AIMNet-NSE model☆42Updated last year
- tmQM dataset files☆53Updated 2 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 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…☆53Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- ☆55Updated last month
- Accelerated sampling framework with autoencoder-based method☆24Updated 5 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆53Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆62Updated 2 years ago
- ☆46Updated 8 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated 2 weeks ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Utilities for molecular volume calculation☆10Updated 6 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆80Updated 2 years ago
- ☆32Updated 4 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year