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 | P21/c (14) | 7.074 | 15.601 | 17.909 | 90.00 | 91.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.587 | 15.059 | 18.360 | 90.00 | 91.24 | 90.00 | -1250.251 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.060 | 15.005 | 17.256 | 90.00 | 92.72 | 90.00 | -135023.428 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.076 | 15.607 | 17.914 | 90.00 | 91.78 | 90.00 | -1244.618 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.907 | 15.080 | 17.510 | 90.00 | 92.74 | 90.00 | -1250.113 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.113 | 15.087 | 17.160 | 90.00 | 93.80 | 90.00 | -135023.416 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.171 | 15.336 | 17.480 | 90.00 | 93.87 | 90.00 | -1244.584 eV | 1.11% | 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.