emmhald / open_metal_detector
☆26Updated 2 years ago
Alternatives and similar repositories for open_metal_detector:
Users that are interested in open_metal_detector are comparing it to the libraries listed below
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆51Updated 3 years ago
- ☆17Updated 4 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated 3 weeks ago
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- Heat capacity predictor for porous materials☆13Updated 8 months ago
- This software is a general purpose classical simulation package.☆52Updated last week
- ☆31Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆62Updated last month
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆48Updated 2 months 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 11 months ago
- ☆13Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆49Updated last week
- GPU Monte Carlo Simulation Code with a taste of RASPA☆47Updated last week
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆16Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Python interface for the zeo++ package☆9Updated 6 months ago
- ☆65Updated last year
- Basic sanity checks for MOFs.☆24Updated last year
- A... M... L...☆47Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆25Updated 9 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 2 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆24Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last month