Build slab models for crystal surfaces.
☆18Jul 29, 2020Updated 5 years ago
Alternatives and similar repositories for SlabMaker
Users that are interested in SlabMaker are comparing it to the libraries listed below
Sorting:
- An introduction to DFT.☆14May 17, 2024Updated last year
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Feb 18, 2026Updated last week
- 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
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Some useful VMD scrpits☆10May 24, 2016Updated 9 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆15Updated this week
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- ☆30May 20, 2025Updated 9 months ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Crsytal simulation tools☆10Feb 24, 2026Updated last week
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python 2.7 vers…☆15Apr 1, 2024Updated last year
- Modeling and Crystallographic Utilities☆52May 23, 2023Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated last month
- A general parser for VASP☆15Feb 24, 2026Updated last week
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 4 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- Molecular mechanics systems and simulation data☆19Jun 3, 2024Updated last year
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆30May 22, 2023Updated 2 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆57Feb 23, 2026Updated last week
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months 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
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year