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 | C2/c (15) | 27.752 | 8.251 | 13.033 | 90.00 | 116.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.338 | 8.040 | 12.632 | 90.00 | 115.40 | 90.00 | -1763.690 eV | 1.33% | Download CIF |
| MACE-OFF | C2/c (15) | 26.650 | 8.620 | 11.044 | 90.00 | 109.59 | 90.00 | -209310.939 kJ/mol | 4.63% | Download CIF |
| UMA Best | C2/c (15) | 27.749 | 8.250 | 13.032 | 90.00 | 116.94 | 90.00 | -1758.371 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.311 | 8.048 | 12.637 | 90.00 | 115.39 | 90.00 | -1763.689 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.123 | 8.020 | 12.618 | 90.00 | 115.60 | 90.00 | -210897.851 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.662 | 8.231 | 13.004 | 90.00 | 117.23 | 90.00 | -1758.342 eV | 0.16% | 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.