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) | 5.944 | 12.404 | 16.511 | 90.00 | 92.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.740 | 12.068 | 16.159 | 90.00 | 92.92 | 90.00 | -797.069 eV | 1.42% | Download CIF |
| MACE-OFF | P21 (4) | 5.818 | 12.293 | 16.066 | 90.00 | 93.93 | 90.00 | -95353.159 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 5.892 | 12.395 | 16.479 | 90.00 | 92.88 | 90.00 | -792.809 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 5.544 | 12.221 | 16.504 | 90.00 | 93.88 | 90.00 | -797.065 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.611 | 12.370 | 16.482 | 90.00 | 96.04 | 90.00 | -95353.149 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 5.688 | 12.607 | 16.752 | 90.00 | 95.73 | 90.00 | -792.728 eV | 1.53% | 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.