REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EMLP trained by RECIO dataset can achieve genuine general and reactive performance across a variety of unseen systems.
☆25Feb 14, 2025Updated last year
Alternatives and similar repositories for REICO
Users that are interested in REICO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆47Updated this week
- DeepSPIN method for deep learning potential of magnetic systems☆18Jun 4, 2023Updated 2 years ago
- ASE interface for fully constant potential with VASP☆42Oct 14, 2024Updated last year
- 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
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- DeePMD-kit plugin for various graph neural network models☆54Mar 30, 2026Updated last week
- Generating Deep Potential with Python☆72Apr 2, 2026Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆54Oct 21, 2025Updated 5 months ago
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- ☆22Dec 11, 2024Updated last year
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆18Mar 12, 2026Updated 3 weeks ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- ☆11Apr 27, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- ☆65Dec 9, 2024Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 5 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- ☆11Nov 10, 2020Updated 5 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- 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
- ☆12Feb 28, 2020Updated 6 years ago
- A collection of workflows that are built with DFlow.☆11May 13, 2024Updated last year
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- AIRSS works together with VASP.☆15Dec 8, 2022Updated 3 years ago
- 北京大学物理化学实验报告写作的参考模板。☆10Jan 10, 2021Updated 5 years ago
- ☆22May 31, 2025Updated 10 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- ☆65Oct 8, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Visualize interactively phonon dispersions and their eigenvectors☆14Feb 7, 2025Updated last year
- A 22.9 million carbon atom dataset☆15Mar 7, 2023Updated 3 years ago
- do the performance test of ABACUS☆21Updated this week
- Some scripts for gpumd and nep☆64Apr 1, 2026Updated last week
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated last week
- microkinetic model of chemical reaction, 微观动力学模型总结☆16Sep 17, 2025Updated 6 months ago