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) | 25.976 | 8.486 | 18.915 | 90.00 | 121.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.599 | 8.530 | 18.636 | 90.00 | 122.81 | 90.00 | -2356.723 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 25.610 | 8.385 | 18.428 | 90.00 | 120.71 | 90.00 | -269575.886 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 25.943 | 8.485 | 18.789 | 90.00 | 120.96 | 90.00 | -2346.322 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.603 | 8.522 | 18.641 | 90.00 | 122.81 | 90.00 | -2356.723 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.632 | 8.350 | 18.430 | 90.00 | 120.65 | 90.00 | -269575.885 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.924 | 8.454 | 18.825 | 90.00 | 121.46 | 90.00 | -2346.172 eV | 0.18% | 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.