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) | 8.665 | 10.201 | 14.905 | 90.00 | 123.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.627 | 10.151 | 14.571 | 90.00 | 125.93 | 90.00 | -744.118 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 8.570 | 9.826 | 14.414 | 90.00 | 125.19 | 90.00 | -65073.558 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.666 | 10.199 | 14.904 | 90.00 | 123.92 | 90.00 | -741.196 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.685 | 10.076 | 14.652 | 90.00 | 125.44 | 90.00 | -744.011 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.526 | 9.907 | 14.603 | 90.00 | 124.24 | 90.00 | -65073.471 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.575 | 10.053 | 14.746 | 90.00 | 123.21 | 90.00 | -741.142 eV | 0.66% | 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.