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) | 8.929 | 9.940 | 10.698 | 70.00 | 89.54 | 72.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.721 | 9.804 | 10.389 | 69.39 | 88.23 | 73.04 | -581.612 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 8.667 | 9.787 | 10.444 | 69.90 | 88.84 | 72.21 | -61067.662 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 8.884 | 9.901 | 10.639 | 69.97 | 89.33 | 72.36 | -580.154 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.640 | 9.860 | 10.325 | 68.23 | 87.73 | 75.54 | -581.604 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.615 | 9.891 | 10.427 | 68.68 | 88.78 | 74.41 | -61067.603 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.767 | 9.993 | 10.615 | 68.61 | 89.30 | 74.80 | -580.100 eV | 0.91% | 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.