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) | 10.112 | 11.356 | 9.163 | 90.00 | 109.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.091 | 11.315 | 9.140 | 90.00 | 109.75 | 90.00 | -663.740 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 9.860 | 11.135 | 8.898 | 90.00 | 112.37 | 90.00 | -70610.391 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 10.123 | 11.364 | 9.167 | 90.00 | 109.92 | 90.00 | -662.127 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.396 | 11.180 | 8.487 | 90.00 | 105.94 | 90.00 | -663.637 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.995 | 11.032 | 8.630 | 90.00 | 109.75 | 90.00 | -70610.391 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 8.466 | 11.317 | 10.428 | 90.00 | 107.29 | 90.00 | -662.059 eV | 5.31% | 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.