keiserlab / commentsLinks
☆12Updated 7 years ago
Alternatives and similar repositories for comments
Users that are interested in comments are comparing it to the libraries listed below
Sorting:
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- ☆9Updated 6 years ago
- tmQM dataset files☆53Updated 4 months ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- ☆20Updated 2 weeks ago
- AIMNet-NSE model☆45Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- ☆60Updated 3 weeks ago
- Mindless molecule generator in a Python package.☆39Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- Automated Transition States Builder☆11Updated 2 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- A Python package for data-mining the QM9 dataset☆18Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Computational Chemistry☆22Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- ☆50Updated 11 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Graph-based generative model☆25Updated 6 years ago
- Force-field-enhanced Neural Networks optimized library☆57Updated this week