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) | 7.156 | 14.534 | 9.320 | 90.00 | 118.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.864 | 14.213 | 9.285 | 90.00 | 117.11 | 90.00 | -539.196 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.688 | 14.603 | 9.225 | 90.00 | 115.93 | 90.00 | -78285.677 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 7.162 | 14.581 | 9.347 | 90.00 | 118.43 | 90.00 | -537.756 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.544 | 14.314 | 9.106 | 90.00 | 109.59 | 90.00 | -539.193 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.366 | 14.121 | 9.288 | 90.00 | 100.98 | 90.00 | -78285.439 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.829 | 14.195 | 9.386 | 90.00 | 102.52 | 90.00 | -537.626 eV | 2.74% | 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.