☆14Sep 14, 2025Updated last year
Alternatives and similar repositories for tpot
Users that are interested in tpot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated 2 years ago
- ☆32Dec 27, 2024Updated last year
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- ☆82Oct 8, 2024Updated 2 years ago
- ☆35Jul 24, 2026Updated 3 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.
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆53Jan 21, 2026Updated 9 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Grand-Canonical Nudged Elastic Band☆11Sep 6, 2022Updated 4 years ago
- ☆50Sep 16, 2025Updated last year
- 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
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated 4 months ago
- Building MD simulations for polymer electrolyte system☆15Oct 6, 2025Updated last year
- 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.
- Encoding chemistry to interpret crystallographic data☆30Oct 23, 2026Updated last week
- EChemDID and various USER packages for LAMMPS.☆11Jan 20, 2023Updated 3 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- ☆13Jan 4, 2024Updated 2 years ago
- ☆40Oct 8, 2019Updated 7 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Aug 30, 2023Updated 3 years ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 8 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆18Apr 16, 2026Updated 6 months ago
- Python Virtual Atomic Force Microscope☆13May 27, 2021Updated 5 years ago
- a python package for simulation☆27Dec 9, 2024Updated last year
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Updated this week
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- VASP Electronic Structure Tool☆10May 11, 2021Updated 5 years ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆27Jan 2, 2026Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆37Oct 8, 2026Updated 3 weeks ago
- Software to study polarization and topological properties of crystalline solids☆31Oct 17, 2026Updated 2 weeks ago
- Automated DFT Input File Generator using wxDragon☆16Sep 21, 2023Updated 3 years ago
- Utility scripts and programs for VASP calculations☆32Updated this week