yoshida-lab / MTL_ChiParameterLinks
Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
☆16Updated 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☆41Updated 2 weeks ago
- MACE-OFF23 models☆42Updated 6 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- tmQM dataset files☆53Updated 4 months ago
- ☆59Updated 2 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 2 weeks ago
- Atomistic simulation hands on tutorial on Matlantis☆50Updated 2 months ago
- MLP training for molecular systems☆49Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- ☆44Updated 3 weeks ago
- AI-enhanced computational chemistry☆100Updated last month
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- ☆77Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A Python package for data-mining the QM9 dataset☆18Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated last month
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆90Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated 11 months ago
- A collection of Nerual Network Models for chemistry☆154Updated last month
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆193Updated 6 months ago
- Automatic MARTINI parametrization of small organic molecules☆67Updated 2 months ago
- ☆31Updated 3 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆61Updated last week
- The architector python package - for 3D metal complex design. C22085☆64Updated this week