Atomlyze
Modules
ORCA Input Generator
ORCA Output Parser
CASTEP Input Generator
Quantum ESPRESSO Input Generator
RMSD Plot Generator
UV-Vis Spectrum Generator
CASTEP Input Generator
Upload CIF File
Cutoff Energy
K-points
Calculation Type
Single-point Energy
Geometry Optimization
Molecular Dynamics
Maximum Iterations
Energy Tolerance
Method
Time Step
Number of Steps
Temperature
>Generate CASTEP Input