raghurama123 / qm9packLinks
A Python package for data-mining the QM9 dataset
☆18Updated 7 months ago
Alternatives and similar repositories for qm9pack
Users that are interested in qm9pack are comparing it to the libraries listed below
Sorting:
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- ☆42Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 2 months ago
- MLP training for molecular systems☆54Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆61Updated 2 weeks ago
- Agentic framework for computational chemistry and materials science workflows☆37Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆31Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- rule-based virtual polymer library generator☆46Updated last month
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- fastsolv python package, website, and paper code☆37Updated 2 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆15Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last month
- MACE-OFF23 models☆50Updated 9 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 6 months ago
- A package for all physics based/related models☆53Updated last year
- Quick and dirty protonation☆17Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated last month
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆11Updated 4 months ago
- tmQM dataset files☆56Updated 7 months ago