yoshida-lab / MTL_ChiParameterLinks
Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
☆17Updated last year
Alternatives and similar repositories for MTL_ChiParameter
Users that are interested in MTL_ChiParameter are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆48Updated last month
- tmQM dataset files☆64Updated 10 months ago
- ☆46Updated last month
- MACE-OFF23 models☆59Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated 2 weeks ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- ☆79Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆64Updated 6 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated this week
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆24Updated last year
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- ☆52Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last week
- ☆17Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆114Updated 2 weeks ago
- ☆35Updated 6 months ago
- AI-enhanced computational chemistry☆131Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆80Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- ☆56Updated 4 months ago
- A package for all physics based/related models☆54Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago