Advanced ASE Transition State Tools for ABACUS and Deep-Potential
☆47Jul 7, 2026Updated 2 weeks ago
Alternatives and similar repositories for atst-tools
Users that are interested in atst-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆57Jul 11, 2026Updated last week
- Generating Deep Potential with Python☆76Updated this week
- Deep Potential Evolution Accelerator☆33Jul 7, 2026Updated 2 weeks ago
- Data efficient active learning for machine learning potentials☆18Jul 7, 2026Updated 2 weeks ago
- 2nd generation of the Deep Potential GENerator☆42Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆18Jul 29, 2024Updated last year
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- ABACUS开源软件的中文用户文档☆49Jun 22, 2026Updated 3 weeks ago
- Atomic Coordinate Toolkit for visualizing and editing atomic structures inside VS Code.☆20Updated this week
- ☆33Nov 10, 2023Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 4 months ago
- ☆16Feb 26, 2026Updated 4 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- AI-enhanced computational chemistry☆153Jul 15, 2026Updated last week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆280Updated this week
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Jun 25, 2026Updated 3 weeks ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆60Jul 14, 2026Updated last week
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Jun 3, 2026Updated last month
- ☆22Nov 29, 2021Updated 4 years ago
- ☆57Jun 16, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆30Feb 14, 2025Updated last year
- A GUI program for plotting Minimal energy path on potential energy surface.☆45Jan 18, 2021Updated 5 years ago
- ☆67Dec 9, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Ab initio tight binding simuation package☆39Jul 3, 2026Updated 2 weeks ago
- ML potentials via transfer learning☆29Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- eOn v2 and beyond☆17Updated this week
- MLP training for molecular systems☆60Jul 8, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆17Jun 9, 2026Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆141Jun 1, 2026Updated last month
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆125Updated this week
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- Defect analysis modules for pymatgen☆67Updated this week