spenser-lu / RASPA_toolsLinks
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, automatic calculation of structural parameters, batch result analysis, etc.
☆56Updated 10 months ago
Alternatives and similar repositories for RASPA_tools
Users that are interested in RASPA_tools are comparing it to the libraries listed below
Sorting:
- A Local Frame-based Atomistic Potential☆117Updated last month
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Updated 4 years ago
- ☆20Updated last year
- ☆69Updated 4 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆115Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Updated 6 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆146Updated 2 months ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- ☆12Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆84Updated 8 months ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Updated 2 years ago
- MACE foundation models (MP, OMAT, mh-1)☆197Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Updated 2 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆138Updated 2 weeks ago
- The Bond valence site energy calculator☆21Updated 5 months ago
- cp2k postprocessing tools☆76Updated last month
- ☆66Updated last year
- This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)☆88Updated 8 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆163Updated 2 years ago
- Gromacs to Lammps simulation converter☆90Updated 2 years ago
- Dashboard to explore CoRE MOF database☆13Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated 2 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- ☆62Updated last year
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14Updated 9 months ago
- AI for crystal materials☆109Updated last week
- This software is a general purpose classical simulation package. Online documentation available at:☆89Updated last week
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago