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) | 8.085 | 8.395 | 13.159 | 100.36 | 91.06 | 105.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.635 | 8.248 | 13.609 | 89.36 | 77.68 | 68.93 | -555.192 eV | 7.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.967 | 8.297 | 12.987 | 99.24 | 91.64 | 105.85 | -66395.716 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 8.077 | 8.384 | 13.133 | 100.15 | 91.12 | 105.28 | -554.304 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.634 | 8.248 | 13.614 | 89.41 | 77.46 | 68.94 | -555.194 eV | 7.42% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.991 | 8.156 | 13.190 | 99.71 | 91.55 | 106.18 | -66395.710 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.110 | 8.125 | 13.425 | 91.47 | 100.43 | 105.29 | -554.264 eV | 2.63% | 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.