☆82Oct 8, 2024Updated 2 years ago
Alternatives and similar repositories for CP-VASP
Users that are interested in CP-VASP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆95Apr 16, 2025Updated last year
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated 2 years ago
- ☆50Sep 16, 2025Updated last year
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆53Jan 21, 2026Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Solvation model for the plane wave DFT code VASP.☆180Oct 1, 2025Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- ☆33Jul 24, 2026Updated 2 months ago
- ☆14Sep 14, 2025Updated last year
- Occupation matrix control modification VASP☆63Sep 11, 2019Updated 7 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- ☆40Oct 8, 2019Updated 7 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 3 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆23Dec 10, 2024Updated last year
- Utility scripts and programs for VASP calculations☆32Sep 22, 2026Updated 3 weeks ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆36Oct 8, 2026Updated last week
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 7 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆128Sep 24, 2026Updated 3 weeks ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 5 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆41Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆78Jun 17, 2026Updated 4 months ago
- ☆21Updated this week
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆92Sep 28, 2026Updated 2 weeks ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆17Sep 17, 2025Updated last year
- A simple, robust and flexible just-in-time job management framework in Python.☆189Updated this week
- Generate symmetrized force constants☆30Updated this week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated 2 months ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 9, 2026Updated last week
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated last week
- 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.
- ☆140May 3, 2026Updated 5 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Oct 10, 2026Updated last week
- DFT dataset and machine learning models for high entropy alloys☆33Apr 19, 2024Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Sep 16, 2026Updated last month
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 8 months ago
- JDFTx: software for joint density functional theory☆105Oct 8, 2026Updated last week
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Oct 9, 2026Updated last week