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
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- ☆46Updated 7 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- AIMNet-NSE model☆42Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- tmQM dataset files☆53Updated last month
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 2 years ago
- ☆19Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated this week
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆59Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- ☆32Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆60Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆76Updated 4 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 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
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆54Updated 2 weeks ago
- utilities for calculating bond dissociation energies☆34Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆44Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago