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) | 8.473 | 8.484 | 12.091 | 82.98 | 71.22 | 76.30 | - | - | Download CIF |
| MACE | P-1 (2) | 8.113 | 8.920 | 11.730 | 72.26 | 82.84 | 75.49 | -515.556 eV | 4.21% | Download CIF |
| MACE-OFF | P-1 (2) | 8.067 | 8.525 | 11.639 | 81.67 | 71.21 | 75.87 | -63123.980 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 8.441 | 8.468 | 12.071 | 82.87 | 71.16 | 76.15 | -513.879 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.826 | 8.756 | 12.169 | 78.91 | 86.67 | 72.18 | -515.577 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.147 | 8.165 | 11.874 | 82.38 | 72.98 | 76.62 | -63123.824 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.226 | 8.322 | 12.233 | 72.38 | 83.33 | 75.93 | -513.768 eV | 3.14% | 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.