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) | 5.350 | 11.180 | 8.778 | 90.00 | 113.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.289 | 10.900 | 8.402 | 90.00 | 114.60 | 90.00 | -310.586 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 5.228 | 10.876 | 8.521 | 90.00 | 113.62 | 90.00 | -45165.933 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 5.366 | 11.120 | 8.679 | 90.00 | 114.21 | 90.00 | -310.616 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.253 | 11.008 | 8.353 | 90.00 | 114.07 | 90.00 | -310.514 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.288 | 10.909 | 8.354 | 90.00 | 111.97 | 90.00 | -45165.857 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.400 | 11.151 | 8.497 | 90.00 | 112.63 | 90.00 | -310.588 eV | 0.83% | 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.