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) | 3.870 | 12.666 | 14.408 | 90.00 | 95.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.781 | 12.519 | 14.224 | 90.00 | 94.50 | 90.00 | -467.993 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 3.739 | 12.484 | 14.142 | 90.00 | 96.98 | 90.00 | -57093.776 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 3.871 | 12.683 | 14.420 | 90.00 | 95.37 | 90.00 | -466.188 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 3.683 | 12.129 | 15.047 | 90.00 | 92.22 | 90.00 | -467.999 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.769 | 12.085 | 14.685 | 90.00 | 96.74 | 90.00 | -57093.815 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 3.891 | 12.519 | 14.631 | 90.00 | 95.65 | 90.00 | -466.040 eV | 0.58% | 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.