tmQM dataset files
☆74Mar 17, 2025Updated last year
Alternatives and similar repositories for tmQM
Users that are interested in tmQM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository for the tmQMg dataset files and analysis scripts.☆17Nov 6, 2025Updated 7 months ago
- Repository for the tmQMg-L dataset files.☆17Feb 25, 2026Updated 4 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Calculate Sterimol Parameters from Sructure Input/Output Files☆27Jun 2, 2025Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 3 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- MLP training for molecular systems☆60May 1, 2026Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- ☆12Oct 21, 2018Updated 7 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.
- ☆18Jul 29, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated last month
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 8 months ago
- molSimplify code☆224May 27, 2026Updated last month
- ☆12Aug 15, 2023Updated 2 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 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
- 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.
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- ☆13Apr 12, 2018Updated 8 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- JIT-compiled GPU kernels for quantum chemistry☆35Jan 30, 2026Updated 5 months 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.
- Predicting reaction performance using machine learning☆62Oct 3, 2020Updated 5 years ago
- Data analytics for molecular solids melting points☆31Feb 5, 2023Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆54Jun 5, 2026Updated 3 weeks ago
- COMP6 Benchmark dataset for ML potentials☆41Jul 9, 2018Updated 7 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆17Aug 14, 2024Updated last year