Sangwon91 / PORMAKE
Python library for the construction of porous materials using topology and building blocks.
☆66Updated 4 months ago
Alternatives and similar repositories for PORMAKE
Users that are interested in PORMAKE are comparing it to the libraries listed below
Sorting:
- ☆53Updated 4 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 5 months ago
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated last week
- ☆75Updated this week
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆56Updated 2 years ago
- FTCP code☆34Updated last year
- A... M... L...☆47Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years 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
- Universal Transfer Learning in Porous Materials, including MOFs.☆98Updated 10 months ago
- ☆67Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆26Updated 2 months ago
- MACE foundation models (MP, OMAT, Matpes)☆103Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆82Updated this week
- A text-guided diffusion model for crystal structure generation☆39Updated 2 months ago
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆78Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year