lukasturcani / moldocView external linksLinks
Make better chemistry documentation!
☆15Nov 20, 2024Updated last year
Alternatives and similar repositories for moldoc
Users that are interested in moldoc are comparing it to the libraries listed below
Sorting:
- Fast continuum solvation based on domain decomposition☆26Nov 5, 2025Updated 3 months ago
- Package for consistent reporting of relative free energy results☆41Jan 30, 2026Updated 2 weeks ago
- Data science and machine learning in chemical engineering☆25May 27, 2020Updated 5 years ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- from linearized augmented plane waves to maximally localized Wannier functions☆12Dec 23, 2016Updated 9 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- A library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone.☆17Nov 11, 2025Updated 3 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Jul 30, 2025Updated 6 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated last month
- Program for revealing non-covalent interactions☆35Oct 21, 2022Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29May 22, 2023Updated 2 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated last month
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 7 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- ☆16Jul 28, 2022Updated 3 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 9 months ago
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Jul 26, 2022Updated 3 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Aug 20, 2024Updated last year
- X3D for Atomic Simulation Environment☆14Nov 8, 2020Updated 5 years ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Python tools for mean-field Hubbard models☆26Dec 5, 2025Updated 2 months 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 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Jan 23, 2026Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Jul 5, 2024Updated last year
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 9 months ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆46Oct 10, 2025Updated 4 months ago
- Official Repository of the Optados code☆24Nov 14, 2025Updated 3 months ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago