imagdau / aseMolec
☆25Updated last year
Alternatives and similar repositories for aseMolec
Users that are interested in aseMolec are comparing it to the libraries listed below
Sorting:
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated 2 weeks ago
- ☆76Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- python workflow toolkit☆39Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆81Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- MACE-OFF23 models☆33Updated 4 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MLP training for molecular systems☆47Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- DeePMD-kit plugin for various graph neural network models☆45Updated this week
- ☆27Updated last year
- train and use graph-based ML models of potential energy surfaces☆91Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆53Updated 2 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆92Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- add the influence of external field to REANN model☆23Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆16Updated this week
- Official implementation of DeepDFT model☆76Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆40Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆42Updated last week