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 | P21/c (14) | 5.322 | 24.496 | 7.018 | 90.00 | 127.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.221 | 23.632 | 6.705 | 90.00 | 126.86 | 90.00 | -479.156 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 4.978 | 23.647 | 6.433 | 90.00 | 124.71 | 90.00 | -48034.177 kJ/mol | 3.34% | Download CIF |
| UMA Best | P21/c (14) | 5.325 | 24.511 | 7.021 | 90.00 | 127.87 | 90.00 | -477.758 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.220 | 23.396 | 6.613 | 90.00 | 125.60 | 90.00 | -479.173 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.968 | 23.483 | 6.503 | 90.00 | 123.95 | 90.00 | -48034.147 kJ/mol | 3.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.184 | 24.083 | 6.854 | 90.00 | 126.56 | 90.00 | -477.792 eV | 1.22% | 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.