Mindless molecule generator in a Python package.
☆41Jan 22, 2026Updated 2 months ago
Alternatives and similar repositories for MindlessGen
Users that are interested in MindlessGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆24Sep 5, 2025Updated 7 months ago
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 3 years ago
- Light-weight tight-binding framework☆193Mar 31, 2026Updated last week
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 9 months ago
- ☆26Jul 30, 2025Updated 8 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 30, 2026Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆132Aug 12, 2025Updated 8 months ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 8 months ago
- ☆166Sep 11, 2024Updated last year
- ☆24May 19, 2022Updated 3 years ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆36Mar 12, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Modular computation tool chain library☆22Mar 4, 2026Updated last month
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 2023Updated 2 years ago
- ☆66Dec 10, 2025Updated 4 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Dec 2, 2025Updated 4 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆72Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆24Mar 24, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Python library to determine the point group of molecular geometries☆13May 22, 2025Updated 10 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- AI-enhanced computational chemistry☆140Mar 9, 2026Updated last month
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆307Dec 9, 2025Updated 4 months ago
- ☆10Feb 25, 2021Updated 5 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Mar 22, 2026Updated 2 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆74Updated this week
- Repository for the code and documentation of EveRplot☆13Jul 20, 2023Updated 2 years ago
- ☆22Jan 16, 2026Updated 2 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 8 months ago