biklooost / PROPhetLinks
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
☆65Updated 7 years ago
Alternatives and similar repositories for PROPhet
Users that are interested in PROPhet are comparing it to the libraries listed below
Sorting:
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Atomic interaction potentials based on artificial neural networks☆126Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- General purpose tools for high-throughput catalysis☆98Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆62Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Generating Deep Potential with Python☆70Updated this week
- ☆44Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆116Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- A python library for calculating materials properties from the PES☆125Updated last week
- high dimensional neural network potential☆22Updated 3 years ago
- Python package to aid materials design and informatics☆128Updated last week