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) | 6.734 | 7.155 | 16.726 | 84.17 | 87.32 | 69.80 | - | - | Download CIF |
| MACE | P-1 (2) | 6.775 | 6.842 | 16.444 | 83.04 | 84.21 | 70.06 | -535.977 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.626 | 7.006 | 16.511 | 84.20 | 86.78 | 70.16 | -56270.535 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 6.773 | 7.174 | 16.748 | 84.27 | 87.11 | 69.94 | -533.861 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.794 | 6.842 | 16.599 | 82.34 | 83.27 | 69.21 | -535.988 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.538 | 6.941 | 16.840 | 84.46 | 84.36 | 69.74 | -56270.540 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.673 | 7.101 | 17.145 | 85.38 | 84.65 | 70.16 | -533.809 eV | 1.09% | 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.