XuhaoWan / Pc_CO2RR_ML
☆25Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for Pc_CO2RR_ML
- ☆18Updated 3 years ago
- ☆19Updated 2 weeks ago
- ☆18Updated last year
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆13Updated 4 years ago
- ASE interface for fully constant potential with VASP☆25Updated 3 weeks ago
- ☆24Updated last year
- ☆238Updated 6 months 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…☆51Updated 5 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆45Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆52Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- ☆29Updated 7 months ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆48Updated last year
- ☆22Updated 2 years ago
- ☆46Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Generate random alloys and compute various properties☆46Updated 4 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated last week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆50Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆35Updated 3 weeks ago
- ☆24Updated last month
- Dealing with slabs for first principles calculations of surfaces☆54Updated last year
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- ☆37Updated 8 months 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☆27Updated 2 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆45Updated 7 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆55Updated last year
- 新生入学培训资料☆17Updated 2 years ago