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) | 6.652 | 7.948 | 10.848 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.829 | 7.919 | 10.922 | 90.00 | 90.00 | 90.00 | -374.859 eV | 2.24% | Download CIF |
| MACE-OFF | P212121 (19) | 6.444 | 7.983 | 10.956 | 90.00 | 90.00 | 90.00 | -53497.017 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 6.659 | 7.998 | 10.896 | 90.00 | 90.00 | 90.00 | -375.084 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.850 | 7.756 | 11.348 | 90.00 | 90.00 | 90.00 | -374.809 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.395 | 7.920 | 11.189 | 90.00 | 90.00 | 90.00 | -53496.968 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.566 | 8.011 | 11.221 | 90.00 | 90.00 | 90.00 | -375.070 eV | 0.92% | 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.