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) | 5.782 | 14.290 | 12.800 | 90.00 | 101.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.815 | 13.169 | 12.781 | 90.00 | 101.44 | 90.00 | -701.587 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 6.046 | 11.251 | 11.884 | 90.00 | 117.61 | 90.00 | -65279.027 kJ/mol | 6.98% | Download CIF |
| UMA Best | P21/c (14) | 5.797 | 14.309 | 12.823 | 90.00 | 101.35 | 90.00 | -698.816 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.728 | 14.113 | 12.640 | 90.00 | 101.60 | 90.00 | -701.020 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.488 | 13.905 | 12.783 | 90.00 | 102.85 | 90.00 | -66275.718 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.770 | 14.205 | 12.921 | 90.00 | 101.14 | 90.00 | -698.764 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.