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 | P21212 (18) | 7.821 | 46.154 | 6.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 7.642 | 44.983 | 6.555 | 90.00 | 90.00 | 90.00 | -1604.101 eV | 1.38% | Download CIF |
| MACE-OFF | P21212 (18) | 7.765 | 44.691 | 6.584 | 90.00 | 90.00 | 90.00 | -186294.632 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21212 (18) | 7.787 | 45.817 | 6.708 | 90.00 | 90.00 | 90.00 | -1596.766 eV | 0.39% | Download CIF |
| GAFF+MACE | P21212 (18) | 7.604 | 45.173 | 6.397 | 90.00 | 90.00 | 90.00 | -1604.509 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 7.801 | 45.066 | 6.545 | 90.00 | 90.00 | 90.00 | -186294.498 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21212 (18) | 7.756 | 46.484 | 6.661 | 90.00 | 90.00 | 90.00 | -1596.336 eV | 0.57% | 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.