Repository for the tmQMg dataset files and analysis scripts.
☆14Nov 6, 2025Updated 4 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:
- Repository for the tmQMg-L dataset files.☆13Feb 25, 2026Updated 3 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Feb 23, 2026Updated last month
- tmQM dataset files☆69Mar 17, 2025Updated last year
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated last month
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆22Nov 27, 2020Updated 5 years ago
- ☆14Sep 19, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆24Updated this week
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- Machine learning desktop application for molecular property prediction and analysis☆21Aug 30, 2025Updated 6 months ago
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Jan 11, 2022Updated 4 years ago
- ☆11Oct 1, 2025Updated 5 months ago
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- Kinetic Monte Carlo simulator for polymerization reactions☆12Dec 30, 2016Updated 9 years ago
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆14Jan 29, 2024Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated 3 weeks ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆28Nov 7, 2025Updated 4 months ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 7 months ago
- Path Integral simulation with OpenCL bindings to Python☆12Jun 2, 2021Updated 4 years ago
- ☆15Aug 13, 2021Updated 4 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- A fragment-based molecular assembly toolkit☆43Updated this week
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 8 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated last month
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆87Aug 18, 2025Updated 7 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months 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
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- An open source application for the quick analysis of titration data.☆11May 1, 2021Updated 4 years ago