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 | P-1 (2) | 7.010 | 7.170 | 13.765 | 104.93 | 92.09 | 98.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.670 | 7.245 | 13.548 | 76.79 | 86.55 | 88.85 | -443.229 eV | 5.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.852 | 6.909 | 13.543 | 92.11 | 104.07 | 98.09 | -53659.170 kJ/mol | 3.58% | Download CIF |
| UMA Best | P-1 (2) | 7.019 | 7.173 | 13.769 | 104.92 | 92.02 | 98.36 | -441.376 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.671 | 7.104 | 13.603 | 100.78 | 94.16 | 91.63 | -443.270 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.732 | 6.775 | 13.714 | 85.05 | 77.55 | 87.02 | -53659.197 kJ/mol | 5.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.915 | 7.040 | 13.723 | 77.03 | 84.68 | 86.25 | -441.369 eV | 4.97% | 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.