机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode
☆17Dec 27, 2018Updated 7 years ago
Alternatives and similar repositories for soapml
Users that are interested in soapml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Feb 28, 2020Updated 6 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- microkinetic model of chemical reaction, 微观动力学模型总结☆16Sep 17, 2025Updated 7 months ago
- A VASP calculation monitor. Written in Rust☆31Mar 30, 2026Updated 2 weeks ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆25Feb 14, 2025Updated last year
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- ☆19May 30, 2019Updated 6 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated 10 months ago
- ☆29Jun 30, 2024Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A toolbox for quickly build inputs and analyze results of DFT codes☆45Aug 23, 2023Updated 2 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 5 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Monte Carlo simulations of magnetic systems in Python☆12Aug 1, 2019Updated 6 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- ☆13Sep 14, 2025Updated 7 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated last year
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 4 months ago
- POST code for second order elastic constant☆45Apr 14, 2020Updated 6 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- A project to benchmark the performance of the GPU-enabled versions of VASP on the University of Bath's HPC cluster.☆18Feb 2, 2017Updated 9 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具☆75Sep 18, 2020Updated 5 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- A Python suite for manipulating VASP input and output☆51Mar 28, 2026Updated 3 weeks ago
- ☆16Feb 27, 2020Updated 6 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago