☆25May 7, 2026Updated 5 months ago
Alternatives and similar repositories for q-robot
Users that are interested in q-robot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Theory Infused Neural Network☆12Sep 26, 2026Updated last month
- ☆29Jun 30, 2024Updated 2 years ago
- A collection of examples for running different types of VASP calculations.☆36Oct 30, 2016Updated 9 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 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.
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years 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
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆132Feb 22, 2022Updated 4 years ago
- Useful tools integrated for VASP/Wannier90 interface☆13Aug 31, 2022Updated 4 years ago
- Estimate the thermal conductivity using empirical models☆13Mar 19, 2021Updated 5 years ago
- L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.☆13Apr 24, 2012Updated 14 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Python package for Moiré EXciton calculations☆17Aug 31, 2026Updated last month
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆10Feb 26, 2025Updated last year
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆22May 17, 2024Updated 2 years ago
- ☆135Feb 21, 2019Updated 7 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
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 9 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆17Aug 31, 2026Updated last month
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆60Aug 27, 2026Updated 2 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 7 years ago
- Esercitazioni DFT con quantum espresso☆15Jun 4, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆95Apr 3, 2025Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- Compressive sensing lattice dynamics☆31May 7, 2026Updated 5 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago