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) | 20.273 | 10.693 | 18.936 | 90.00 | 94.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.996 | 10.460 | 18.464 | 90.00 | 95.70 | 90.00 | -2929.921 eV | 1.48% | Download CIF |
| MACE-OFF | C2/c (15) | 20.112 | 10.646 | 18.487 | 90.00 | 94.40 | 90.00 | -302952.690 kJ/mol | 0.62% | Download CIF |
| UMA Best | C2/c (15) | 20.275 | 10.695 | 18.938 | 90.00 | 94.57 | 90.00 | -2913.057 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.726 | 10.456 | 18.556 | 90.00 | 96.71 | 90.00 | -2930.006 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.234 | 10.783 | 18.130 | 90.00 | 93.66 | 90.00 | -302952.823 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.427 | 10.831 | 18.621 | 90.00 | 94.35 | 90.00 | -2912.641 eV | 0.64% | 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.