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) | 7.495 | 8.437 | 23.857 | 90.00 | 99.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.213 | 8.339 | 23.783 | 90.00 | 100.51 | 90.00 | -931.011 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 7.360 | 8.322 | 23.817 | 90.00 | 99.18 | 90.00 | -142109.536 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 7.496 | 8.444 | 23.878 | 90.00 | 99.33 | 90.00 | -925.306 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.133 | 8.311 | 23.922 | 90.00 | 99.48 | 90.00 | -931.100 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.090 | 8.475 | 23.931 | 90.00 | 97.54 | 90.00 | -142109.644 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.505 | 8.413 | 23.663 | 90.00 | 97.99 | 90.00 | -925.152 eV | 0.34% | 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.