YueyuZhang / IM2ODELinks
Inverse Design of Materials by Multi-objective Differential Evolution
☆50Updated 6 years ago
Alternatives and similar repositories for IM2ODE
Users that are interested in IM2ODE are comparing it to the libraries listed below
Sorting:
- Generate random alloys and compute various properties☆66Updated 2 weeks ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- A software to calculate thermal conductivity quickly and accurately☆35Updated 5 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆66Updated 4 years ago
- ☆16Updated 5 years ago
- Some examples of using pymatgen code☆23Updated last year
- A code to compute the radial distribution function☆21Updated 6 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- quick analysis of vasp calculation☆38Updated last year
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- ☆36Updated 6 years ago
- ☆24Updated 3 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Updated 5 years ago
- A collection of crystal structures from first-principles simulations☆37Updated 5 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64Updated 6 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- potfit force-matching code☆42Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 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 8 years ago
- ☆42Updated last year
- Some useful vasp scripts and tools☆22Updated 6 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Updated 6 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- ☆45Updated 7 years ago
- ☆22Updated 2 years ago