materialsvirtuallab / mlearnLinks
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
☆108Updated 3 years ago
Alternatives and similar repositories for mlearn
Users that are interested in mlearn are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆125Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- ☆110Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated last week
- ☆68Updated 2 years ago
- ☆60Updated 4 years ago
- ☆43Updated 7 years ago
- Python Cp2k interface☆98Updated 3 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated last week
- ☆61Updated 4 months ago
- A... M... L...☆50Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Derivative structure enumeration library☆77Updated 10 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Constant potential method in LAMMPS☆51Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆57Updated 2 months ago
- Anharmonic Lattice Dynamics☆161Updated last week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆67Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year