orlandoacevedo / DESView external linksLinks
Deep eutectic solvent force field parameters (OPLS-DES)
☆13Jul 28, 2022Updated 3 years ago
Alternatives and similar repositories for DES
Users that are interested in DES are comparing it to the libraries listed below
Sorting:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Aug 15, 2024Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆37Aug 2, 2018Updated 7 years ago
- Materials for my undergraduate course on Chemical Engineering Kinetics and Reactor Design at Northeastern University☆18Jan 10, 2024Updated 2 years ago
- ☆31Nov 30, 2025Updated 2 months ago
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64May 30, 2019Updated 6 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated 10 months ago
- Force field for ionic liquids☆72Dec 19, 2025Updated last month
- 该项目需将多个eis数据(包含频率、实部、虚部)汇总到一个excel表格中(每个sheet一份数据),可将多个eis数据批量转化为DRT图谱。☆19Sep 19, 2024Updated last year
- Graphical User Interface to control a potentiostat☆14Mar 27, 2023Updated 2 years ago
- SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group o…☆30Apr 29, 2025Updated 9 months ago
- notebook repository☆12Jan 17, 2022Updated 4 years ago
- ☆11Apr 21, 2023Updated 2 years ago
- ☆12Nov 8, 2025Updated 3 months ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- Chemical Engineering at UP LaTeX templates☆10Sep 12, 2021Updated 4 years ago
- ☆40Oct 23, 2025Updated 3 months ago
- Data, in citable form, produced by the Coudert research group☆45Feb 3, 2026Updated 2 weeks ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆75Oct 28, 2025Updated 3 months ago
- Gromacs to Lammps simulation converter☆90Dec 9, 2023Updated 2 years ago
- Brent's code for FTIR deconvolution☆12Dec 17, 2020Updated 5 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- ☆10Aug 21, 2020Updated 5 years ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- ☆10Oct 14, 2025Updated 4 months ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Updated this week
- VenomPred 2.0 API☆11Feb 4, 2026Updated last week
- ☆10Mar 5, 2025Updated 11 months ago
- A collection of tools for pre-processing, simulating, and post-processing vascular fluid-structure-interaction problems☆13Dec 15, 2025Updated 2 months ago
- ☆46Jun 15, 2020Updated 5 years ago
- Computational Methods in Nuclear Chemical Engineering (Cortix Tech); Dr. Valmor F. de Almeida.☆45Feb 8, 2026Updated last week
- pornhub视频爬虫和pornhub视频下载url爬虫☆14Feb 5, 2018Updated 8 years ago
- ☆13Apr 6, 2020Updated 5 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- my maths toolkit☆11May 8, 2025Updated 9 months ago