PEJpOhno / SMiPolyLinks
rule-based virtual polymer library generator
☆47Updated last month
Alternatives and similar repositories for SMiPoly
Users that are interested in SMiPoly are comparing it to the libraries listed below
Sorting:
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 2 weeks ago
- ☆35Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- tmQM dataset files☆63Updated 10 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆34Updated last year
- ☆52Updated 3 years ago
- MACE-OFF23 models☆59Updated last year
- ☆21Updated 11 months ago
- Example scripts using the CSD Python API☆86Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- AIMNet-NSE model☆47Updated 2 years ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 9 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- ☆78Updated last year
- ☆93Updated 3 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A package for all physics based/related models☆54Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated 7 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago