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:
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- Atomic interaction potentials based on artificial neural networks☆124Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- ☆44Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- General purpose tools for high-throughput catalysis☆97Updated 5 months ago
- Automatic generation of crystal structure descriptions.☆125Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- ☆62Updated 11 months ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆116Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Molecular structure optimizer☆127Updated 2 years ago
- Generating Deep Potential with Python☆70Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years 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 5 months ago
- ☆72Updated 4 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆112Updated 2 weeks ago
- Python package to aid materials design and informatics☆127Updated last week
- Python Cp2k interface☆99Updated 3 years ago
- Statistical Mechanics on Lattices☆90Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆111Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- A... M... L...☆53Updated 3 years ago