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 (4) | 6.402 | 4.837 | 11.798 | 90.00 | 93.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.298 | 4.686 | 11.480 | 90.00 | 92.00 | 90.00 | -259.660 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 6.296 | 5.084 | 11.033 | 90.00 | 90.21 | 90.00 | -47215.299 kJ/mol | 2.49% | Download CIF |
| UMA Best | P21 (4) | 6.523 | 4.941 | 12.051 | 90.00 | 93.20 | 90.00 | -257.775 eV | 1.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.137 | 4.825 | 14.958 | 90.00 | 98.03 | 90.00 | -258.998 eV | 8.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.129 | 5.107 | 13.872 | 90.00 | 93.19 | 90.00 | -47215.020 kJ/mol | 7.18% | Download CIF |
| GAFF+UMA | P21 (4) | 5.228 | 4.985 | 15.558 | 90.00 | 98.21 | 90.00 | -257.637 eV | 9.34% | 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.