uiocompcat / tmQMLinks
tmQM dataset files
☆54Updated 6 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☆54Updated 2 weeks ago
- MACE-OFF23 models☆45Updated 8 months ago
- ☆61Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆105Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- ☆48Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- ☆51Updated last year
- AIMNet-NSE model☆46Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- AI-enhanced computational chemistry☆109Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- ORCA Python Interface☆86Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- ☆35Updated 3 weeks ago
- Object-oriented refactoring of the YARP package☆19Updated 2 weeks ago
- ☆40Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆123Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆66Updated 3 years ago
- ☆72Updated 9 months ago
- QM-based enzyme model generation and validation.☆14Updated last year