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 | P21/c (14) | 10.439 | 9.420 | 11.656 | 90.00 | 107.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.258 | 9.184 | 11.427 | 90.00 | 108.62 | 90.00 | -693.422 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.466 | 9.051 | 11.629 | 90.00 | 107.36 | 90.00 | -124268.648 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 10.501 | 9.480 | 11.737 | 90.00 | 107.44 | 90.00 | -687.981 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.249 | 9.122 | 11.529 | 90.00 | 109.12 | 90.00 | -693.426 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.491 | 8.946 | 11.726 | 90.00 | 106.84 | 90.00 | -124268.644 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.495 | 9.201 | 12.048 | 90.00 | 105.20 | 90.00 | -687.919 eV | 1.24% | 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.