Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
☆58Jun 10, 2026Updated last month
Alternatives and similar repositories for AutoSolvate
Users that are interested in AutoSolvate are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Point symmetry analysis tool for theoretical chemistry objects☆22Jul 3, 2026Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 weeks ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- Molecular structure optimizer☆130Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆205Jun 26, 2026Updated 3 weeks ago
- Quantum Chemistry Web Platform☆75Updated this week
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years 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.
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆114Jun 22, 2026Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 months ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 3 months ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆52Mar 27, 2026Updated 3 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 5 months ago
- ☆32May 27, 2020Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- molecular point group symmetry lib☆20May 25, 2026Updated last month
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated last month
- Learning Machine Learning☆14Aug 24, 2023Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 7 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆63Updated this week
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago