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) | 4.891 | 17.676 | 14.564 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.939 | 17.689 | 14.057 | 90.00 | 93.90 | 90.00 | -822.816 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 4.978 | 17.050 | 14.421 | 90.00 | 95.20 | 90.00 | -119307.559 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 4.913 | 17.711 | 14.501 | 90.00 | 94.37 | 90.00 | -819.800 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.904 | 17.795 | 14.034 | 90.00 | 93.87 | 90.00 | -822.817 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.926 | 17.096 | 14.486 | 90.00 | 95.54 | 90.00 | -119307.488 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.892 | 17.637 | 14.599 | 90.00 | 95.56 | 90.00 | -819.619 eV | 0.19% | 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.