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) | 10.286 | 16.253 | 15.814 | 90.00 | 119.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.180 | 15.876 | 15.170 | 90.00 | 119.06 | 90.00 | -1493.921 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.058 | 15.756 | 15.273 | 90.00 | 120.00 | 90.00 | -153933.082 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 10.324 | 16.163 | 15.689 | 90.00 | 119.98 | 90.00 | -1489.909 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.096 | 16.690 | 14.957 | 90.00 | 122.08 | 90.00 | -1494.138 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.021 | 16.386 | 15.001 | 90.00 | 122.10 | 90.00 | -153933.019 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.167 | 16.467 | 15.298 | 90.00 | 121.16 | 90.00 | -1489.960 eV | 1.09% | 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.