Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)
☆17Jul 16, 2026Updated 3 weeks ago
Alternatives and similar repositories for GMTKN55
Users that are interested in GMTKN55 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- Benchmark data for density-functional theory method development.☆20Jul 27, 2026Updated 2 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last week
- 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.
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆140Aug 3, 2026Updated last week
- Gold-Standard Chemical Database 138 (GSCDB138)☆41Jul 12, 2026Updated 3 weeks ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆26Sep 5, 2025Updated 11 months ago
- ☆12Sep 1, 2025Updated 11 months ago
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- PyTorch Autodiff DFT-D4 Implementation.☆25Aug 3, 2026Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆25Aug 3, 2026Updated last week
- Highlight and normalize unicode homoglyphs in Vim.☆12Feb 11, 2026Updated 6 months ago
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆16Jun 17, 2026Updated last month
- "Extend with llm, stabilise with code" - Prompts when you're exploring, Python when you're certain. Workers and tools form one function s…☆20Mar 2, 2026Updated 5 months ago
- Accelerate 2024 Workshop on Bayesian Optimization Recipes With BayBE☆10Aug 6, 2024Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- ☆70Jul 9, 2026Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 5 months 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.
- Personal functions for making figures in Python☆20Jun 27, 2026Updated last month
- Chemical kinetics with tensorflow. Use tensorflow deep learning platform to numerically calculate chemical rate equations for chemical ki…☆14Sep 16, 2021Updated 4 years ago
- ☆21Apr 26, 2026Updated 3 months ago
- ☆19Apr 15, 2026Updated 3 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆202May 14, 2026Updated 2 months ago
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 4 months ago
- This repo has the templates needed to build WebXR apps for visualizing and manipulating molecules☆14Mar 7, 2022Updated 4 years ago
- Semiempirical Extended Tight-Binding Program Package☆827Updated this week
- PFN Picking Instructions for Commodities Dataset (PFN-PIC) including images, bounding boxes and text instructions.☆31Jul 14, 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.
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated last month
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 months ago
- A python package for the prediction of chemical shieldings of organic solids and beyond.☆22Mar 30, 2026Updated 4 months ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 6 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago