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) | 22.827 | 6.004 | 23.276 | 90.00 | 108.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.229 | 5.897 | 24.011 | 90.00 | 107.67 | 90.00 | -2024.032 eV | 1.31% | Download CIF |
| MACE-OFF | C2/c (15) | 22.455 | 5.863 | 21.850 | 90.00 | 107.03 | 90.00 | -207314.420 kJ/mol | 1.79% | Download CIF |
| UMA | C2/c (15) | 23.011 | 6.102 | 22.630 | 90.00 | 106.78 | 90.00 | -2009.255 eV | 1.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.378 | 6.081 | 22.467 | 90.00 | 107.62 | 90.00 | -2025.849 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.626 | 5.904 | 21.750 | 90.00 | 107.16 | 90.00 | -207314.286 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 22.857 | 5.980 | 22.510 | 90.00 | 107.33 | 90.00 | -2011.189 eV | 0.71% | 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.