Solvation Structure and Thermodynamic Mapping
-
Updated
Dec 17, 2025 - Python
#
solvation-structure
Here are 5 public repositories matching this topic...
Implementation of the Reference Interaction-Site Model (RISM) equation
rust chemistry computational-chemistry rust-lang scientific-computing computational-science solvation-structure liquids rism ornstein-zernike molecular-liquids atomic-liquids xrism drism
-
Updated
Mar 26, 2025 - Rust
Computational study of electrolyte structure in LIBs
vasp density-functional-theory molecular-dynamics-simulation lammps ligpargen-server solvation-structure opls-aa electrolytes
-
Updated
Sep 18, 2025 - Jupyter Notebook
Dynamic Environment in Solution by Clustering
-
Updated
Jul 17, 2025 - Python
Machine learning simulations to study the molecular structure and dynamics of sodium-ion battery electrolytes; Sodium-Ion Battery Electrolyte Dataset for MLIP Benchmarking
machine-learning simulation molecular-dynamics computational-chemistry high-performance-computing materials-science batteries solvation-structure actinides electrolytes lanthanides machine-learning-interatomic-potentials sodium-ion-batteries
-
Updated
Sep 2, 2026 - Jupyter Notebook
Add this topic to your repo
To associate your repository with the solvation-structure topic, visit your repo's landing page and select "manage topics."