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) | 10.765 | 5.778 | 26.210 | 90.00 | 107.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.808 | 5.607 | 24.799 | 90.00 | 109.13 | 90.00 | -1051.140 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.564 | 5.678 | 26.129 | 90.00 | 108.19 | 90.00 | -144781.367 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 10.773 | 5.780 | 26.236 | 90.00 | 107.22 | 90.00 | -1044.375 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.929 | 5.559 | 24.376 | 90.00 | 107.12 | 90.00 | -1051.270 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.639 | 5.697 | 25.974 | 90.00 | 108.93 | 90.00 | -144781.362 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.926 | 5.848 | 25.907 | 90.00 | 109.15 | 90.00 | -1044.262 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.