APDFT calculates quantumchemical results for many molecules at once.
☆14Jul 6, 2023Updated 2 years ago
Alternatives and similar repositories for APDFT
Users that are interested in APDFT are comparing it to the libraries listed below
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated last month
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆26Aug 18, 2020Updated 5 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 4 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 9 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- Material for the workshop at FortranCon 2020☆19Jul 11, 2020Updated 5 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Data science and machine learning in chemical engineering☆25May 27, 2020Updated 5 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 3 months ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 6 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- ☆15Feb 16, 2026Updated last week
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago