RodrigoAVargasHdz / huxel_molecule_desing
Hückel model + JAX
☆12Updated 2 years ago
Alternatives and similar repositories for huxel_molecule_desing:
Users that are interested in huxel_molecule_desing are comparing it to the libraries listed below
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Computational Chemistry☆22Updated 3 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- ☆18Updated 2 years ago
- ☆11Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated 2 months ago
- ☆12Updated 6 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 3 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆16Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A Python package for data-mining the QM9 dataset☆14Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆12Updated 4 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Molecular mechanics systems and simulation data☆15Updated 7 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- ☆29Updated last year
- Alchemical tools for OpenMM☆9Updated 3 years ago
- ☆9Updated 9 months ago
- A deep reinforcement learning library for conformer generation.☆18Updated 9 months ago