hlyang1992 / das
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
- Ultra-Low-Kappa: Identification of Crystalline Materials with Ultra-Low Thermal Conductivity Based on Machine Learning Study☆9Updated 7 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Tools for analysing molecular dynamics simulations using site occupations☆16Updated 3 months ago
- ☆11Updated 5 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years 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）☆12Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- ☆20Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆25Updated 6 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 7 months ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆12Updated 5 months ago
- ☆18Updated 3 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆15Updated 5 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆11Updated 5 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…☆21Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago