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☆91Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 months ago
- Python Cp2k interface☆96Updated 3 years ago
- ☆109Updated 2 years ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- ☆60Updated 7 months ago
- A Python library and command line interface for automated free energy calculations☆81Updated last week
- Generating Deep Potential with Python☆67Updated this week
- ☆67Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆72Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated 3 weeks ago
- A... M... L...☆50Updated 3 years ago
- Constant potential method in LAMMPS☆51Updated last year
- Derivative structure enumeration library☆76Updated 8 months ago
- ☆70Updated 4 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Python package to aid materials design and informatics☆117Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆70Updated last week
- Tutorials on CP2K calculations☆54Updated 3 years ago
- ☆60Updated 4 years ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated 3 weeks ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- General purpose tools for high-throughput catalysis☆95Updated 2 months ago
- Automatic generation of crystal structure descriptions.☆123Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated 11 months ago
- Python tools to handle CP2K output files☆39Updated last week