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) | 7.189 | 12.047 | 15.380 | 71.86 | 82.68 | 78.95 | - | - | Download CIF |
| MACE | P-1 (2) | 6.621 | 11.493 | 13.736 | 72.68 | 78.82 | 79.65 | -824.238 eV | 4.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.992 | 11.706 | 14.628 | 73.38 | 82.96 | 79.95 | -92612.734 kJ/mol | 2.00% | Download CIF |
| UMA Best | P-1 (2) | 7.137 | 12.025 | 15.254 | 71.87 | 82.22 | 78.81 | -820.249 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.746 | 11.499 | 13.758 | 73.13 | 79.63 | 80.52 | -824.278 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.984 | 11.894 | 14.591 | 74.80 | 84.39 | 77.51 | -92612.597 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.164 | 12.138 | 15.032 | 74.57 | 84.10 | 76.58 | -820.158 eV | 1.16% | 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.