taehunk333 / toPSAil
Totally Open Pressure Swing Adsorption Intensification Laboratory
☆12Updated 2 weeks ago
Alternatives and similar repositories for toPSAil:
Users that are interested in toPSAil are comparing it to the libraries listed below
- PSA simulation code☆15Updated 2 years ago
- ☆32Updated 3 months ago
- Ideal Adsorbed Solution Theory☆52Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 3 weeks ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 4 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated last year
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 9 months ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- zeo++ fork of the LSMO☆13Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- ☆16Updated last month
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆19Updated 2 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- On-the-fly calculation of Transport Properties☆24Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 5 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆23Updated 4 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago