cgrambow / ard_gsmLinks
Automated reaction discovery and dataset generation with the growing string method
☆21Updated 5 years ago
Alternatives and similar repositories for ard_gsm
Users that are interested in ard_gsm are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated 2 weeks ago
- ☆17Updated last year
- AIMNet-NSE model☆46Updated last year
- ☆43Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- tmQM dataset files☆58Updated 8 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆35Updated 4 months ago
- Mindless molecule generator in a Python package.☆39Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- A package for all physics based/related models☆53Updated last year
- ☆64Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated last month
- Python program for modelling and simulating polymers.☆39Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Physical validation of molecular simulations☆57Updated last month
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- ☆12Updated 2 years ago
- ☆21Updated 3 years ago