dwsideriusNIST / adsorption_tools
Example tools for modeling adsorption processes using the API tools from http://adsorption.nist.gov
☆11Updated 4 years ago
Alternatives and similar repositories for adsorption_tools:
Users that are interested in adsorption_tools are comparing it to the libraries listed below
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆13Updated 3 weeks ago
- Atomistic Manipulation Toolkit☆87Updated 2 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- Free energy perturbation in LAMMPS.☆23Updated 4 years ago
- Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.☆25Updated last year
- A Benchmark Implementation of COSMO-SAC☆60Updated 2 months ago
- ☆32Updated 3 months ago
- Data, in citable form, produced by the Coudert research group☆43Updated 3 weeks ago
- A framework for processing adsorption data and isotherm fitting☆70Updated 2 months ago
- Ideal Adsorbed Solution Theory☆52Updated 3 years ago
- GROMACS input files☆19Updated last year
- ☆34Updated 3 weeks ago
- LAMMPS input from lammpstutorials.github.io☆42Updated 3 weeks ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- cp2k postprocessing tools☆66Updated 2 months ago
- PSA simulation code☆15Updated 2 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- Force field for ionic liquids☆63Updated 9 months ago
- Automated reaction pathway search for gas-phase molecules☆54Updated last month
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 3 weeks ago
- ARC - Automatic Rate Calculator☆45Updated 2 weeks ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆87Updated last week
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- Gromacs to Lammps simulation converter☆78Updated last year
- ☆53Updated 4 years ago
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆61Updated 2 months ago