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) | 8.757 | 9.137 | 11.942 | 86.15 | 79.67 | 73.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.731 | 8.786 | 11.831 | 87.33 | 76.81 | 72.30 | -588.050 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 8.533 | 9.157 | 11.508 | 86.57 | 78.18 | 72.76 | -72231.820 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.735 | 9.088 | 11.944 | 86.32 | 78.79 | 73.30 | -584.742 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.887 | 9.197 | 11.880 | 86.26 | 76.65 | 74.02 | -586.807 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.562 | 10.358 | 12.487 | 87.00 | 82.44 | 67.40 | -72230.331 kJ/mol | 4.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.993 | 10.270 | 12.247 | 88.08 | 81.78 | 66.90 | -581.641 eV | 3.91% | 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.