hanhan761 / MP-formation_energy_cifLinks
☆29Updated 3 weeks ago
Alternatives and similar repositories for MP-formation_energy_cif
Users that are interested in MP-formation_energy_cif are comparing it to the libraries listed below
Sorting:
- tranformer teacher's MP4 to PPT☆27Updated 2 weeks ago
- ☆25Updated 3 weeks ago
- The values corresponding to elements can be mapped to the height of a bar chart to display the complexity of the database☆30Updated 8 months ago
- A signal-based importance scoring system for lecture notes.☆32Updated last week
- ☆33Updated last week
- An LLM system for the ultra-accurate (TPR=98.8%) prediction of the synthesizability and precursors of crystal structures☆33Updated 9 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated 2 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Updated last month
- Concentric Approximation - Non-adiabatic Coupling☆25Updated last month
- Crystal Graph Convolutional Neural Networks tutorial☆30Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated 2 months ago
- A Toolkit for GPUMD&NEP☆98Updated this week
- The Bond valence site energy calculator☆21Updated 4 months ago
- ☆13Updated 6 years ago
- scripts related to qe☆27Updated 3 years ago
- Fix lattice component(s) during relaxation in VASP☆133Updated last month
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆137Updated 3 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated last month
- Export Eigenvectors from Phonopy format to VESTA☆51Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆156Updated last week
- ☆60Updated last year
- Ferroelectric/Ferroelastic domain wall builder☆23Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 9 months ago
- URL links to phonondb data☆33Updated 2 months ago
- band plot using python matplotlib☆178Updated last year
- 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
- ☆73Updated 8 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆32Updated last month
- Modules for cross validation, evaluation and plot of SISSO☆16Updated 6 years ago
- Anharmonic Lattice Dynamics☆167Updated last week