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 2 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆10Sep 10, 2019Updated 6 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- ☆13Aug 5, 2025Updated 9 months ago
- 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.
- 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
- 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 4 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 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 3 months ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆191Updated this week
- 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
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Graphical User Interface to control a potentiostat☆14Mar 27, 2023Updated 3 years ago
- Hierarchical Bayesian inversion of electrochemical impedance spectroscopy (EIS) data☆15Jan 12, 2025Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Graph-based generative model☆26Jan 6, 2026Updated 4 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21May 7, 2026Updated 2 weeks ago
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- ☆18Dec 4, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- A curated list of awesome Amazon Web Services (AWS) libraries, open source repos, guides, blogs, and other resources. Featuring the Fier…☆11Sep 19, 2016Updated 9 years ago
- 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.
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Reinforcement Learning Generation-Evaluator Architecture for Neural Question Generation☆20Aug 23, 2021Updated 4 years ago
- Semiempirical Extended Tight-Binding Program Package☆793May 16, 2026Updated last week
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Mar 30, 2021Updated 5 years ago
- Easy to use configuration and parser.☆14May 1, 2021Updated 5 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 8 years ago