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) | 6.921 | 8.499 | 9.296 | 69.35 | 86.43 | 86.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.277 | 8.110 | 9.260 | 67.36 | 88.39 | 87.17 | -380.927 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 6.792 | 8.267 | 9.104 | 70.39 | 85.18 | 86.38 | -48727.004 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 6.973 | 8.488 | 9.303 | 68.71 | 86.93 | 86.36 | -379.146 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.698 | 8.556 | 9.554 | 112.12 | 112.22 | 93.74 | -381.117 eV | 9.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.214 | 8.254 | 9.119 | 70.75 | 69.80 | 89.53 | -48726.893 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.600 | 8.421 | 9.301 | 69.29 | 69.58 | 88.06 | -378.903 eV | 3.55% | 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.