cc-ats / mlp_tutorial
☆26Updated last year
Alternatives and similar repositories for mlp_tutorial:
Users that are interested in mlp_tutorial are comparing it to the libraries listed below
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 5 months ago
- ☆43Updated 2 years ago
- Object-oriented refactoring of the YARP package☆12Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆27Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- ☆25Updated last year
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- ☆72Updated 2 weeks ago
- DeePMD-kit plugin for various graph neural network models☆41Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆45Updated 7 months ago
- MACE-OFF23 models☆31Updated 2 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- AI-enhanced computational chemistry☆79Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- A build recipe for Multiwfn on MacOS☆30Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆45Updated 2 weeks ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- ☆27Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- tmQM dataset files☆53Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆52Updated last week
- CmuMD implementation for PLUMED2☆16Updated last year