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) | 6.152 | 7.606 | 9.214 | 67.18 | 86.47 | 76.56 | - | - | Download CIF |
| MACE | P-1 (2) | 5.776 | 7.050 | 9.074 | 67.42 | 84.46 | 80.44 | -263.733 eV | 3.06% | Download CIF |
| MACE-OFF | P-1 (2) | 6.089 | 7.483 | 9.046 | 67.74 | 85.61 | 76.84 | -30156.939 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 6.148 | 7.580 | 9.188 | 67.17 | 86.55 | 76.64 | -262.840 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.414 | 7.280 | 8.432 | 113.92 | 90.26 | 100.28 | -263.238 eV | 9.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.605 | 7.461 | 8.402 | 63.98 | 80.03 | 76.90 | -30156.858 kJ/mol | 3.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.618 | 7.474 | 8.549 | 114.41 | 91.27 | 101.21 | -262.764 eV | 9.85% | 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.