IBM / pymser
A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte Carlo adsorption simulations.
☆22Updated 3 months ago
Alternatives and similar repositories for pymser:
Users that are interested in pymser are comparing it to the libraries listed below
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- Basic sanity checks for MOFs.☆26Updated last year
- ☆22Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆17Updated 2 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆35Updated last year
- 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
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- zeo++ fork of the LSMO☆12Updated 2 years ago
- ☆16Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆51Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- ☆26Updated 3 years ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- ☆30Updated last week
- Python interface for the zeo++ package☆9Updated 7 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- ☆16Updated 7 years ago
- ☆31Updated 2 months ago
- ☆14Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆26Updated 2 months ago
- Zeolite Simulation Environment☆20Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated this week
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago
- MLP training for molecular systems☆46Updated last week
- Object-oriented refactoring of the YARP package☆11Updated this week
- ☆42Updated 2 years ago