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) | 5.440 | 10.736 | 13.499 | 89.22 | 85.91 | 81.07 | - | - | Download CIF |
| MACE | P-1 (2) | 5.244 | 10.280 | 13.319 | 89.78 | 86.32 | 81.62 | -511.169 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 5.252 | 10.432 | 13.256 | 89.27 | 86.41 | 78.87 | -59760.751 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 5.413 | 10.703 | 13.491 | 89.45 | 86.02 | 80.89 | -510.503 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.199 | 10.453 | 13.750 | 95.88 | 91.85 | 101.66 | -510.995 eV | 4.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.221 | 10.079 | 14.183 | 94.96 | 91.97 | 104.76 | -59760.727 kJ/mol | 5.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.335 | 10.347 | 14.336 | 96.08 | 92.35 | 103.47 | -510.378 eV | 5.26% | 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.