Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
☆21Jan 23, 2019Updated 7 years ago
Alternatives and similar repositories for esigen
Users that are interested in esigen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- 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.
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 2 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- funsies is a lightweight workflow engine 🔧☆41Oct 2, 2021Updated 4 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated last month
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- A wrapper to run xtb inside Gaussian.☆27Aug 18, 2020Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆183Mar 11, 2026Updated 2 weeks ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)☆106Dec 7, 2023Updated 2 years ago
- Surrogate-based black-box optimization method for molecular properties☆13Oct 22, 2022Updated 3 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Graphical User Interface to control a potentiostat☆14Mar 27, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Hierarchical Bayesian inversion of electrochemical impedance spectroscopy (EIS) data☆12Jan 12, 2025Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- Graph-based generative model☆26Jan 6, 2026Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Feb 14, 2026Updated last month
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Semiempirical Extended Tight-Binding Program Package☆770Jan 30, 2026Updated last month
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Reinforcement Learning Generation-Evaluator Architecture for Neural Question Generation☆20Aug 23, 2021Updated 4 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.
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Mar 30, 2021Updated 4 years ago
- Experiments for "Scaling read aligners to hundreds of threads on general-purpose processors"☆11Jun 8, 2018Updated 7 years ago
- Easy to use configuration and parser.☆14May 1, 2021Updated 4 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 2 years ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 7 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- Ghost repo for discussion aboput the LabPy projects.☆11Feb 8, 2015Updated 11 years ago