raghurama123 / qm9packLinks
A Python package for data-mining the QM9 dataset
☆18Updated 5 months ago
Alternatives and similar repositories for qm9pack
Users that are interested in qm9pack are comparing it to the libraries listed below
Sorting:
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 8 months ago
- MLP training for molecular systems☆52Updated last week
- ☆17Updated 10 months ago
- ☆60Updated last week
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated last month
- LoQI: Low Energy QM Informed Conformer Generation☆22Updated last week
- AIMNet-NSE model☆45Updated last year
- ☆30Updated last year
- A package for all physics based/related models☆53Updated 11 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated last month
- ☆36Updated 3 weeks ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated last month
- tmQM dataset files☆53Updated 5 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆24Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆24Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- ☆27Updated 2 years ago