Mindless molecule generator in a Python package.
☆43Jan 22, 2026Updated 7 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:
- ☆27Jul 30, 2025Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆142Aug 17, 2026Updated 2 weeks ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆24Aug 11, 2026Updated 2 weeks ago
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆19Aug 19, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆28Aug 19, 2026Updated last week
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- ☆71Jul 9, 2026Updated last month
- ☆81Dec 15, 2025Updated 8 months ago
- Quantum mechanic mass spectrometry calculation program☆51Aug 1, 2025Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆207May 14, 2026Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ORCA Python Interface☆189Updated this week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 4 months ago
- AI Agents on 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.
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆59Aug 18, 2026Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Jun 1, 2026Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Light-weight tight-binding framework☆220Aug 20, 2026Updated last week
- Gold-Standard Chemical Database 138 (GSCDB138)☆40Updated this week
- Automated reaction pathway search for gas-phase molecules☆62Updated this week
- ☆15Jul 21, 2026Updated last month
- AI Agents on 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.
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 4 months ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆19May 26, 2026Updated 3 months ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- AI-enhanced computational chemistry☆158Aug 20, 2026Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆22Aug 4, 2026Updated 3 weeks ago
- ☆30Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆25Aug 17, 2026Updated 2 weeks ago
- HIP: Hessians with Interatomic Potentials☆41Aug 19, 2026Updated last week
- Skala exchange-correlation functional☆254Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆56Aug 14, 2026Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Create atomistic structures with ASE, rdkit and packmol☆27Aug 24, 2026Updated last week