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) | 7.640 | 12.712 | 12.581 | 90.00 | 125.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.422 | 12.960 | 12.211 | 90.00 | 126.84 | 90.00 | -713.378 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.318 | 12.445 | 11.987 | 90.00 | 124.59 | 90.00 | -64942.280 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 7.586 | 12.633 | 12.474 | 90.00 | 125.54 | 90.00 | -710.177 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.609 | 12.688 | 12.239 | 90.00 | 126.64 | 90.00 | -713.132 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.393 | 12.465 | 12.137 | 90.00 | 125.95 | 90.00 | -64942.242 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.563 | 12.633 | 12.499 | 90.00 | 125.91 | 90.00 | -710.126 eV | 0.40% | 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.