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) | 15.131 | 12.817 | 10.234 | 90.00 | 95.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.202 | 12.769 | 10.223 | 90.00 | 96.12 | 90.00 | -1322.942 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 14.826 | 12.717 | 10.155 | 90.00 | 94.98 | 90.00 | -153253.891 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 15.144 | 12.826 | 10.239 | 90.00 | 95.34 | 90.00 | -1317.639 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.990 | 13.198 | 9.834 | 90.00 | 93.76 | 90.00 | -1322.103 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.737 | 12.803 | 10.178 | 90.00 | 93.89 | 90.00 | -153253.856 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.974 | 13.447 | 9.808 | 90.00 | 92.24 | 90.00 | -1316.855 eV | 2.73% | 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.