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) | 6.155 | 9.801 | 11.930 | 80.55 | 75.17 | 82.19 | - | - | Download CIF |
| MACE | P-1 (2) | 5.832 | 9.818 | 11.363 | 81.41 | 81.98 | 82.56 | -443.644 eV | 2.44% | Download CIF |
| MACE-OFF | P-1 (2) | 5.963 | 9.679 | 11.456 | 96.60 | 101.01 | 99.44 | -53870.092 kJ/mol | 6.86% | Download CIF |
| UMA Best | P-1 (2) | 6.161 | 9.813 | 11.941 | 80.51 | 75.13 | 82.20 | -442.430 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.685 | 9.470 | 11.133 | 75.28 | 85.72 | 76.29 | -443.559 eV | 5.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.948 | 9.605 | 11.504 | 96.53 | 100.55 | 100.97 | -53870.091 kJ/mol | 7.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.082 | 9.814 | 11.786 | 95.10 | 102.55 | 100.49 | -442.395 eV | 6.00% | 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.