Repository for the tmQMg dataset files and analysis scripts.
☆18Nov 6, 2025Updated 11 months ago
Alternatives and similar repositories for tmQMg
Users that are interested in tmQMg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 8 months ago
- Repository for the tmQMg-L dataset files.☆21Feb 25, 2026Updated 8 months ago
- tmQM dataset files☆80Mar 17, 2025Updated last year
- xyz2mol for transition metal complexes.☆22Feb 6, 2026Updated 8 months ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 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.
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆64Updated this week
- The architector python package - for 3D metal complex design. C22085☆102Feb 14, 2026Updated 8 months ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- ☆24Aug 18, 2026Updated 2 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated last week
- 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.
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- Fork of DiffDock designed for fine tuning.☆13Oct 26, 2025Updated last year
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆27Oct 20, 2026Updated last week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆24Oct 23, 2026Updated last week
- ☆16Jan 22, 2026Updated 9 months ago
- ☆11May 25, 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.
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated 2 weeks ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Collection of tutorials to use the MACE machine learning force field.☆78Sep 8, 2026Updated last month
- A package to compute the heat flux for MACE machine-learned force fields☆12Sep 12, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 14, 2026Updated 2 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- ☆10Sep 26, 2025Updated 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
- 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.
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- ☆11Oct 2, 2026Updated 3 weeks ago
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Updated this week
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago