Arif-PhyChem / datasets_and_databases_4_MLPsLinks
☆61Updated 2 months ago
Alternatives and similar repositories for datasets_and_databases_4_MLPs
Users that are interested in datasets_and_databases_4_MLPs are comparing it to the libraries listed below
Sorting:
- MACE-OFF23 models☆48Updated 8 months ago
- MLP training for molecular systems☆54Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- tmQM dataset files☆55Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆109Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆110Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- ORCA Python Interface☆92Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- AI-enhanced computational chemistry☆113Updated this week
- ☆41Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Algorithms to analyze and predict molecular structures☆21Updated 3 months ago
- ☆52Updated 2 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆28Updated 5 years ago
- Force-field-enhanced Neural Networks optimized library☆59Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆69Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- ☆30Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated last week
- ☆48Updated 3 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago