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) | 21.498 | 5.872 | 8.260 | 90.00 | 95.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.960 | 5.527 | 8.527 | 90.00 | 94.01 | 90.00 | -747.839 eV | 2.77% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.889 | 5.747 | 8.144 | 90.00 | 93.37 | 90.00 | -74451.511 kJ/mol | 1.07% | Download CIF |
| UMA | C2/c (15) | 22.155 | 5.869 | 8.704 | 90.00 | 92.42 | 90.00 | -744.535 eV | 1.68% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.781 | 5.530 | 8.628 | 90.00 | 92.53 | 90.00 | -747.789 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.630 | 5.678 | 8.565 | 90.00 | 96.45 | 90.00 | -74451.247 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.965 | 5.758 | 8.881 | 90.00 | 94.30 | 90.00 | -744.463 eV | 2.03% | 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.