Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
☆17Mar 27, 2024Updated 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:
- Prepare topology and coordinate file for CG models in Genesis.☆13Jul 3, 2025Updated 7 months ago
- ☆17Nov 19, 2024Updated last year
- A domain specific language for creating scientific pipelines☆15Oct 14, 2025Updated 4 months ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆17Dec 27, 2017Updated 8 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Sep 13, 2023Updated 2 years ago
- CryoBoltz code for protein structure prediction with cryo-EM guidance. NeurIPS 2025.☆22Nov 30, 2025Updated 3 months ago
- Software package for spin dynamics☆12Updated this week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Performance Monitor library - This library records execution performance of a user code and reports the summary. The PMlib is able to use…☆11Mar 21, 2023Updated 2 years ago
- ☆16Apr 30, 2025Updated 10 months ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- A python library for replica exchange transition interface sampling with infinite swaps☆13Feb 11, 2026Updated 2 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆11Oct 18, 2025Updated 4 months ago
- ☆10Sep 29, 2023Updated 2 years ago
- rule-based virtual polymer library generator☆48Dec 23, 2025Updated 2 months ago
- ☆12Apr 16, 2018Updated 7 years ago
- This is the repository of the EnviroDetaNet☆13Sep 3, 2024Updated last year
- Generator of polynomial machine learning potentials☆19Updated this week
- Visual Molecular Dynamics in Docker Container☆12Jan 1, 2015Updated 11 years ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- QuPy: Quantum circuit simulator for both CPU and GPU☆43May 21, 2019Updated 6 years ago
- An intuitive open-source framework specific to radical pair spin dynamics.☆16Nov 18, 2025Updated 3 months ago
- An LLM-powered tool to help sift through the arxiv☆15Feb 10, 2026Updated 2 weeks ago
- PySCFのチュートリアルです。☆12Jul 8, 2025Updated 7 months ago
- Awesome list about AI4Polymer☆17Sep 23, 2025Updated 5 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 3 weeks ago
- Kinetic Monte Carlo simulator for polymerization reactions☆12Dec 30, 2016Updated 9 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- ☆11Apr 22, 2024Updated last year
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆12May 1, 2025Updated 10 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- ☆16Feb 15, 2026Updated 2 weeks ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Oct 12, 2022Updated 3 years ago
- 「化学のためのPythonによるデータ解析・機械学習入門」サンプルプログラム☆61Mar 18, 2025Updated 11 months ago
- Website documentation for the VeloxChem program.☆16Oct 21, 2025Updated 4 months ago