uiocompcat / tmQMLinks
tmQM dataset files
☆53Updated 3 months ago
Alternatives and similar repositories for tmQM
Users that are interested in tmQM are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆49Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- MACE-OFF23 models☆40Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆59Updated last month
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- AI-enhanced computational chemistry☆95Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- ☆46Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- ☆50Updated 10 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- ☆73Updated last month
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated this week
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- ☆60Updated this week
- ☆31Updated 3 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- AIMNet-NSE model☆43Updated last year
- ☆84Updated 10 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆114Updated 3 weeks ago