devalab / BAND-NNLinks
J. Comp. Chem. 2020, 41, 790-799
☆11Updated 5 years ago
Alternatives and similar repositories for BAND-NN
Users that are interested in BAND-NN are comparing it to the libraries listed below
Sorting:
- ☆19Updated 3 years ago
- ☆11Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- ☆17Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 11 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆11Updated 4 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 4 months ago
- Generate images of molecules and their properties for use in presentations and reports☆43Updated 2 years ago
- ☆28Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- tmQM dataset files☆53Updated 3 months ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆12Updated 2 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Molecular simulation toolkit☆16Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- ☆13Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆15Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- ☆23Updated 2 months ago
- AIMNet-NSE model☆43Updated last year
- ☆17Updated 4 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago