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) | 7.761 | 10.986 | 8.748 | 90.00 | 92.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.638 | 10.894 | 8.516 | 90.00 | 91.22 | 90.00 | -517.081 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 7.685 | 10.862 | 8.670 | 90.00 | 92.40 | 90.00 | -59301.288 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 7.764 | 10.993 | 8.755 | 90.00 | 92.20 | 90.00 | -514.590 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.566 | 10.891 | 8.593 | 90.00 | 90.34 | 90.00 | -517.080 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.543 | 10.878 | 8.829 | 90.00 | 90.58 | 90.00 | -59301.162 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 7.592 | 10.996 | 9.062 | 90.00 | 90.53 | 90.00 | -514.432 eV | 1.13% | 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.