☆13Jan 29, 2018Updated 8 years ago
Alternatives and similar repositories for pyxaid2
Users that are interested in pyxaid2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The main branch of the Pyxaid code☆12May 12, 2017Updated 9 years ago
- SALMON 2.0.0 Development Repository☆18Updated this week
- ☆61Sep 19, 2026Updated last week
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Python Package for Band Unfolding of Plane-wave Based First-Principles Calculations☆29Jul 27, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- ☆30Sep 9, 2026Updated 2 weeks ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆59Aug 27, 2026Updated 3 weeks ago
- 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
- Band unfolding for phonons☆63Oct 23, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆79May 23, 2025Updated last year
- A Python library to calculate elastic properties of materials.☆62Jul 23, 2025Updated last year
- ☆25May 7, 2026Updated 4 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated 3 months ago
- Package that provides a integrated Julia workflow for molecular dyanmics simulations.☆17Mar 22, 2024Updated 2 years 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.
- Useful tools integrated for VASP/Wannier90 interface☆13Aug 31, 2022Updated 4 years ago
- Python package for Moiré EXciton calculations☆16Aug 31, 2026Updated 3 weeks ago
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 weeks ago
- A data-driven method combining symbolic regression and compressed sensing toward accurate & interpretable models.☆22Sep 9, 2021Updated 5 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆69Aug 27, 2021Updated 5 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated 2 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆15Nov 3, 2021Updated 4 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 5 years ago
- ☆40Oct 8, 2019Updated 6 years 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.
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 5 years ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 7 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last week
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago