Sangwon91 / PORMAKELinks
Python library for the construction of porous materials using topology and building blocks.
☆71Updated 2 months ago
Alternatives and similar repositories for PORMAKE
Users that are interested in PORMAKE are comparing it to the libraries listed below
Sorting:
- ☆60Updated 4 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- ☆89Updated 3 weeks ago
- A... M... L...☆50Updated 3 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆63Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- ☆29Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆56Updated last week
- A python library for calculating materials properties from the PES☆112Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆54Updated last month
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 3 weeks ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆146Updated 2 months ago
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆139Updated last month
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- ☆67Updated 2 years ago
- Zeolite Simulation Environment☆21Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago