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 | C2/c (15) | 14.864 | 7.336 | 7.509 | 90.00 | 111.67 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.727 | 7.708 | 7.324 | 90.00 | 112.33 | 90.00 | -539.973 eV | 1.47% | Download CIF |
| MACE-OFF | C2/c (15) | 14.163 | 7.472 | 7.618 | 90.00 | 111.67 | 90.00 | -91846.832 kJ/mol | 1.34% | Download CIF |
| UMA Best | C2/c (15) | 14.840 | 7.323 | 7.501 | 90.00 | 111.60 | 90.00 | -537.211 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.602 | 8.891 | 8.892 | 64.22 | 70.63 | 70.47 | -270.250 eV | 23.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.378 | 7.515 | 7.966 | 107.91 | 114.95 | 91.37 | -45923.369 kJ/mol | 11.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.841 | 7.275 | 9.020 | 102.76 | 110.84 | 103.67 | -268.480 eV | 15.01% | 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.