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) | 8.587 | 9.162 | 10.905 | 95.51 | 104.06 | 97.36 | - | - | Download CIF |
| MACE | P-1 (2) | 8.512 | 9.031 | 10.518 | 95.36 | 102.82 | 97.90 | -544.663 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.288 | 8.944 | 10.517 | 98.11 | 103.18 | 96.05 | -65469.831 kJ/mol | 2.01% | Download CIF |
| UMA Best | P-1 (2) | 8.532 | 9.125 | 10.887 | 95.92 | 103.90 | 97.27 | -543.077 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.526 | 8.971 | 10.410 | 97.13 | 100.61 | 97.33 | -544.666 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.528 | 8.750 | 10.655 | 97.97 | 104.27 | 97.33 | -65469.778 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.690 | 8.890 | 10.862 | 96.77 | 103.85 | 97.40 | -543.062 eV | 0.90% | 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.