wesleybeckner / saltyLinks
An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
☆11Updated last year
Alternatives and similar repositories for salty
Users that are interested in salty are comparing it to the libraries listed below
Sorting:
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- ☆39Updated 2 weeks ago
- ☆33Updated 4 months ago
- Force field for ionic liquids☆64Updated last week
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆19Updated 4 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆63Updated last week
- Automated reaction pathway search for gas-phase molecules☆54Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆29Updated 10 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆19Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- ☆14Updated 6 years ago
- ☆69Updated last week
- rule-based virtual polymer library generator☆36Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- GROMACS input files☆19Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- Input script for Monte Carlo (GCMC) simulations☆18Updated 9 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- On-the-fly calculation of Transport Properties☆26Updated last year
- Predict the band gap energy for inorganic materials☆19Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆26Updated 3 years ago
- ☆16Updated 2 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago