atomisticnet / MLP-beginners-guideLinks
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
☆28Updated 4 years ago
Alternatives and similar repositories for MLP-beginners-guide
Users that are interested in MLP-beginners-guide are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆56Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆26Updated last week
- MLP training for molecular systems☆49Updated this week
- ☆47Updated 3 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆54Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆14Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- tmQM dataset files☆53Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆32Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 months ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- Code for automated fitting of machine learned interatomic potentials.☆86Updated this week
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months 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
- ☆44Updated 5 years ago
- Metadynamics code on the G-space.☆15Updated 3 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆67Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month