HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.065 | 7.151 | 10.420 | 83.77 | 82.98 | 64.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.803 | 6.927 | 10.032 | 79.86 | 82.30 | 65.52 | -313.107 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 6.971 | 7.246 | 10.209 | 85.85 | 84.20 | 63.26 | -45396.033 kJ/mol | 1.21% | Download CIF |
| UMA | P-1 (2) | 7.106 | 7.186 | 10.478 | 83.91 | 83.06 | 64.70 | -311.471 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.781 | 6.891 | 10.067 | 80.18 | 82.48 | 66.11 | -312.983 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.942 | 7.061 | 10.278 | 83.85 | 82.87 | 64.69 | -45395.991 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.114 | 7.183 | 10.445 | 83.72 | 83.15 | 64.54 | -311.401 eV | 0.25% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.