Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -37.9636 eV; ΔE = -5.3755 eV; symmetry: Pmm2 → Cm
The input structure is shown below. The energy is -32.5880 eV. The structure is estimated to have Pmm2 symmetry.
Crystal structure for MnAlC3 generated by GPSK-300 (3-channel reciprocal-space DiT). 5 sites, min distance 1.477A, selected from 42 candidates.
The relaxed structure is shown below. The energy is -37.9636 eV, which is -5.3755 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.
The trajectory is a list of 271 frames, each with 5 atoms. You can use this file for further analysis with ASE or other tools.
On this page
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -37.9636 eV; ΔE = -5.3755 eV; symmetry: Pmm2 → Cm
Crystal structure for MnAlC3 generated by GPSK-300 (3-channel reciprocal-space DiT). 5 sites, min distance 1.477A, selected from 42 candidates.