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 | P212121 (19) | 8.134 | 13.616 | 17.670 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.630 | 13.650 | 17.675 | 90.00 | 90.00 | 90.00 | -1256.080 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 7.895 | 13.023 | 17.451 | 90.00 | 90.00 | 90.00 | -141366.627 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 8.100 | 13.564 | 17.639 | 90.00 | 90.00 | 90.00 | -1250.510 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.613 | 13.546 | 17.721 | 90.00 | 90.00 | 90.00 | -1256.103 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.817 | 13.147 | 17.438 | 90.00 | 90.00 | 90.00 | -141366.596 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.815 | 13.589 | 17.754 | 90.00 | 90.00 | 90.00 | -1250.518 eV | 0.77% | 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.