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 | P1 (1) | 4.696 | 7.229 | 9.826 | 104.08 | 90.85 | 107.98 | - | - | Download CIF |
| MACE | P1 (1) | 4.583 | 7.178 | 10.217 | 107.33 | 94.81 | 106.60 | -208.735 eV | 1.98% | Download CIF |
| MACE-OFF | P1 (1) | 4.637 | 7.212 | 9.521 | 104.47 | 90.08 | 108.25 | -26229.855 kJ/mol | 0.90% | Download CIF |
| UMA Best | P1 (1) | 4.702 | 7.246 | 9.851 | 104.12 | 90.60 | 108.04 | -208.729 eV | 0.14% | Download CIF |
| GAFF+MACE | P1 (1) | 5.255 | 7.164 | 8.736 | 104.82 | 93.71 | 104.50 | -208.694 eV | 4.64% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.140 | 7.273 | 8.746 | 104.46 | 94.50 | 105.55 | -26229.636 kJ/mol | 4.11% | Download CIF |
| GAFF+UMA | P1 (1) | 5.255 | 7.218 | 8.916 | 103.79 | 94.82 | 105.54 | -208.202 eV | 4.18% | 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.