a workflow to do constant potential thermodynamic integration in VASP
☆12Dec 19, 2024Updated last year
Alternatives and similar repositories for CPTI
Users that are interested in CPTI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆31Jan 4, 2026Updated 5 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆28Feb 14, 2025Updated last year
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆49Jan 21, 2026Updated 4 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- 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.
- ☆22Jun 15, 2021Updated 5 years ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 weeks ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Apr 24, 2026Updated last month
- ☆69Oct 8, 2024Updated last year
- Benchmark for generative models for materials☆49Apr 27, 2026Updated last month
- ☆45Sep 16, 2025Updated 9 months ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆35Updated this week
- Python interface for the Dr. Probe command line tools☆13May 22, 2021Updated 5 years ago
- Open-source stochastic GW software☆15Apr 28, 2025Updated last year
- 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.
- ☆31Dec 27, 2024Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 5 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Jun 3, 2026Updated 2 weeks ago
- Many-Body Perturbation solvers for Green project☆15May 26, 2026Updated 3 weeks ago
- PhononBench is a phonon-based benchmark for large-scale dynamical stability evaluation of AI-generated crystals, featuring 100k+ structur…☆36May 29, 2026Updated 3 weeks ago
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 8 months ago
- ☆85Apr 16, 2025Updated last year
- ☆13Jan 4, 2024Updated 2 years ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆37Updated this 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.
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 5 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 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
- ☆25May 7, 2026Updated last month
- 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.
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 7 months ago
- ☆133May 3, 2026Updated last month
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- MCMC-based algorithm for sampling surface reconstructions☆43Mar 1, 2026Updated 3 months ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆194Dec 9, 2025Updated 6 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 3 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week