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) | 6.717 | 13.514 | 8.217 | 90.00 | 96.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.403 | 13.433 | 8.009 | 90.00 | 94.93 | 90.00 | -498.403 eV | 1.45% | Download CIF |
| MACE-OFF | P21 (4) | 6.680 | 12.924 | 7.974 | 90.00 | 96.98 | 90.00 | -59022.114 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 6.695 | 13.472 | 8.191 | 90.00 | 96.48 | 90.00 | -496.194 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 6.375 | 13.477 | 8.011 | 90.00 | 95.09 | 90.00 | -498.400 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.731 | 12.977 | 7.949 | 90.00 | 97.47 | 90.00 | -59022.077 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 6.728 | 13.385 | 8.155 | 90.00 | 96.31 | 90.00 | -496.168 eV | 0.34% | 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.