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) | 6.100 | 8.031 | 13.619 | 75.06 | 83.52 | 70.79 | - | - | Download CIF |
| MACE | P-1 (2) | 5.753 | 7.646 | 13.176 | 76.12 | 84.41 | 71.90 | -407.159 eV | 2.57% | Download CIF |
| MACE-OFF | P-1 (2) | 6.010 | 8.155 | 12.909 | 73.57 | 82.76 | 71.23 | -55843.293 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 6.038 | 8.171 | 13.508 | 75.00 | 83.53 | 70.13 | -403.121 eV | 0.66% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.995 | 7.707 | 13.257 | 100.10 | 95.04 | 112.47 | -406.315 eV | 8.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.026 | 7.874 | 13.521 | 103.01 | 94.64 | 111.43 | -55843.354 kJ/mol | 8.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.359 | 8.036 | 13.575 | 75.02 | 83.95 | 67.77 | -403.190 eV | 1.10% | 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.