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) | 8.049 | 14.301 | 13.270 | 90.00 | 91.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.896 | 13.998 | 13.283 | 90.00 | 90.21 | 90.00 | -996.169 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.934 | 14.233 | 12.908 | 90.00 | 92.30 | 90.00 | -114448.338 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.057 | 14.336 | 13.233 | 90.00 | 91.83 | 90.00 | -989.988 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.901 | 13.976 | 13.284 | 90.00 | 90.29 | 90.00 | -996.172 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.024 | 14.065 | 12.715 | 90.00 | 94.77 | 90.00 | -114448.366 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.169 | 14.207 | 12.989 | 90.00 | 94.70 | 90.00 | -989.933 eV | 0.98% | 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.