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 (4) | 5.713 | 11.996 | 17.658 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.511 | 11.536 | 17.215 | 90.00 | 91.39 | 90.00 | -833.402 eV | 1.91% | Download CIF |
| MACE-OFF | P21 (4) | 5.553 | 11.600 | 17.453 | 90.00 | 96.56 | 90.00 | -104953.301 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 5.680 | 11.979 | 17.648 | 90.00 | 94.38 | 90.00 | -828.371 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 5.516 | 11.658 | 17.253 | 90.00 | 92.92 | 90.00 | -833.314 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.621 | 11.559 | 17.592 | 90.00 | 94.06 | 90.00 | -104952.863 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 5.796 | 11.888 | 17.740 | 90.00 | 92.00 | 90.00 | -828.111 eV | 0.68% | 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.