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) | 6.458 | 32.059 | 6.944 | 90.00 | 116.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.158 | 31.947 | 7.328 | 90.00 | 113.29 | 90.00 | -918.601 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.315 | 32.129 | 6.823 | 90.00 | 114.20 | 90.00 | -109179.369 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 6.422 | 32.150 | 6.990 | 90.00 | 115.29 | 90.00 | -915.093 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.146 | 31.850 | 7.540 | 90.00 | 115.54 | 90.00 | -918.496 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.244 | 32.036 | 6.910 | 90.00 | 113.60 | 90.00 | -109179.387 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.387 | 32.290 | 7.371 | 90.00 | 116.22 | 90.00 | -914.950 eV | 1.35% | 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.