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) | 10.769 | 11.449 | 14.308 | 70.55 | 78.93 | 64.78 | - | - | Download CIF |
| MACE | P-1 (2) | 10.742 | 10.892 | 13.512 | 70.90 | 80.90 | 68.62 | -936.118 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 10.417 | 11.324 | 14.236 | 70.89 | 79.81 | 65.64 | -93919.215 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 10.727 | 11.417 | 14.322 | 70.64 | 79.00 | 65.06 | -935.040 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.780 | 10.920 | 13.455 | 70.67 | 80.96 | 68.51 | -936.119 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.591 | 11.160 | 13.860 | 69.54 | 79.93 | 66.32 | -93919.320 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.910 | 11.319 | 13.967 | 69.43 | 79.35 | 65.76 | -935.076 eV | 1.04% | 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.