hlyang1992 / dasLinks
Dual Adaptive Sampling for Machine Learning Interatomic potential.
☆10Updated 3 years ago
Alternatives and similar repositories for das
Users that are interested in das are comparing it to the libraries listed below
Sorting:
- Ultra-Low-Kappa: Identification of Crystalline Materials with Ultra-Low Thermal Conductivity Based on Machine Learning Study☆10Updated last year
- ☆12Updated 5 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆18Updated 6 years ago
- Visualizations☆14Updated 3 years ago
- Calculate 3rd order elastic constant.☆13Updated 6 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆12Updated 3 weeks ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- ☆24Updated last week
- ☆20Updated 9 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆14Updated 5 years ago
- A general parser for VASP☆14Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆16Updated 8 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 8 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 5 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated last month
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated 2 months ago
- Electro-Chemical Optimizer☆12Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- cif2cell compatible with Python 3+☆12Updated 3 years ago