SJTU-MI / APFEforPILinks
Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal conductivity amorphous polymers
☆15Updated last year
Alternatives and similar repositories for APFEforPI
Users that are interested in APFEforPI are comparing it to the libraries listed below
Sorting:
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆41Updated 10 months ago
- Phonons from ML force fields☆23Updated 7 months ago
- ☆18Updated 4 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Updated last year
- ☆42Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 10 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 10 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆12Updated last month
- ☆12Updated 8 years ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆33Updated last year
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Updated 5 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated last week
- Automation of VASP DFT workflows with ASE - application scripts☆14Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Interfacial Phonon code☆28Updated 3 years ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- ☆22Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago