MasterLegend / PyMLLinks
Python and Machine Learning Course
☆80Updated 2 years ago
Alternatives and similar repositories for PyML
Users that are interested in PyML are comparing it to the libraries listed below
Sorting:
- Useful scripts for VASP☆194Updated 3 years ago
- ☆124Updated 6 years ago
- ASE interface for fully constant potential with VASP☆36Updated last year
- 新生入学培训资料☆18Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆10Updated 2 years ago
- Solvation model for the plane wave DFT code VASP.☆162Updated 2 weeks ago
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆34Updated 3 months ago
- Some scripts for gpumd and nep☆51Updated 2 months ago
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- ☆44Updated 7 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 3 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆123Updated 3 years ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆77Updated 3 weeks ago
- A python interface of NEP☆63Updated 10 months ago
- CPU version of NEP☆77Updated last week
- 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
- Material structure processing software based on ASE (Atomic Simulation Environment)☆61Updated last week
- ☆29Updated 3 years ago
- ☆60Updated last year
- cp2k postprocessing tools☆71Updated 4 months ago
- ☆53Updated last year
- ☆67Updated 6 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆159Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆217Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆87Updated last week
- Computational Materials Science(Book)☆102Updated 9 months ago