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
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 2 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- ☆18Updated 2 years ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Computational Chemistry☆22Updated 4 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months 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
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆17Updated 2 months ago
- ☆9Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- ☆12Updated 6 years ago
- ☆11Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆14Updated 9 months ago
- ☆10Updated 5 months ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- ☆26Updated last month
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated last month
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated last month
- VMD Audio/Text control with natural language☆18Updated 3 years ago
- ☆16Updated 3 months ago
- A new python package to visualize molecules in dots hover☆12Updated last year