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 | C2 (5) | 24.942 | 6.138 | 12.436 | 90.00 | 97.41 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.778 | 6.085 | 12.345 | 90.00 | 97.71 | 90.00 | -1275.578 eV | 0.41% | Download CIF |
| MACE-OFF | C2 (5) | 24.774 | 5.992 | 12.124 | 90.00 | 95.71 | 90.00 | -141522.459 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2 (5) | 24.948 | 6.140 | 12.440 | 90.00 | 97.39 | 90.00 | -1269.140 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 25.130 | 6.017 | 12.236 | 90.00 | 98.03 | 90.00 | -1275.580 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.316 | 5.990 | 12.013 | 90.00 | 95.64 | 90.00 | -141522.424 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2 (5) | 25.298 | 6.187 | 12.245 | 90.00 | 96.71 | 90.00 | -1269.009 eV | 0.69% | 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.