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) | 14.503 | 9.211 | 16.355 | 90.00 | 114.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.043 | 9.076 | 16.012 | 90.00 | 115.53 | 90.00 | -1300.308 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 12.862 | 8.975 | 14.994 | 90.00 | 119.85 | 90.00 | -133996.985 kJ/mol | 4.18% | Download CIF |
| UMA Best | P21/c (14) | 14.381 | 9.163 | 16.259 | 90.00 | 116.28 | 90.00 | -1295.932 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.014 | 8.981 | 15.943 | 90.00 | 114.92 | 90.00 | -1300.525 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.578 | 8.632 | 16.795 | 90.00 | 115.63 | 90.00 | -135731.194 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.371 | 9.113 | 16.208 | 90.00 | 115.60 | 90.00 | -1295.862 eV | 0.56% | 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.