NatLabRockies / m2pLinks
☆35Updated 6 months ago
Alternatives and similar repositories for m2p
Users that are interested in m2p are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆47Updated last month
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- A package for all physics based/related models☆54Updated last year
- ☆21Updated 11 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆34Updated last year
- ☆52Updated 3 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 2 months ago
- MLP training for molecular systems☆55Updated last week
- tmQM dataset files☆63Updated 10 months ago
- AIMNet-NSE model☆47Updated 2 years ago
- Example scripts using the CSD Python API☆86Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Updated 4 months 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 2 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆22Updated 5 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- ☆54Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆81Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆63Updated 2 years ago