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 | C2/c (15) | 14.658 | 4.938 | 31.859 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.180 | 4.769 | 31.525 | 90.00 | 92.31 | 90.00 | -1520.459 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 14.484 | 4.868 | 30.226 | 90.00 | 90.30 | 90.00 | -174210.427 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 14.592 | 4.937 | 31.678 | 90.00 | 90.90 | 90.00 | -1521.131 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.519 | 4.377 | 33.251 | 90.00 | 96.12 | 90.00 | -1520.840 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.668 | 4.818 | 30.742 | 90.00 | 94.90 | 90.00 | -174210.078 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.752 | 4.887 | 31.504 | 90.00 | 94.01 | 90.00 | -1520.907 eV | 0.67% | 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.