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) | 20.247 | 7.550 | 18.304 | 90.00 | 120.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.475 | 7.514 | 18.172 | 90.00 | 120.32 | 90.00 | -1630.901 eV | 0.41% | Download CIF |
| MACE-OFF | C2/c (15) | 19.589 | 7.458 | 18.214 | 90.00 | 119.57 | 90.00 | -186204.505 kJ/mol | 0.91% | Download CIF |
| UMA Best | C2/c (15) | 20.248 | 7.552 | 18.311 | 90.00 | 120.52 | 90.00 | -1631.206 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.726 | 7.157 | 17.302 | 90.00 | 112.24 | 90.00 | -1632.082 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.713 | 7.509 | 18.422 | 90.00 | 122.01 | 90.00 | -186204.541 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.275 | 7.528 | 18.437 | 90.00 | 121.89 | 90.00 | -1630.945 eV | 0.32% | 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.