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) | 6.222 | 7.410 | 7.783 | 110.87 | 93.67 | 90.75 | - | - | Download CIF |
| MACE | P-1 (2) | 6.158 | 7.459 | 7.617 | 110.62 | 94.58 | 90.72 | -233.250 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.152 | 7.293 | 7.599 | 111.14 | 93.28 | 90.53 | -30025.139 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.191 | 7.374 | 7.747 | 110.80 | 93.73 | 90.88 | -231.774 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.902 | 7.562 | 7.771 | 100.55 | 90.96 | 97.37 | -232.417 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.260 | 7.456 | 8.089 | 65.25 | 89.41 | 78.68 | -30024.506 kJ/mol | 6.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.405 | 7.756 | 8.195 | 64.91 | 89.30 | 80.13 | -231.236 eV | 7.80% | 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.