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) | 4.696 | 12.244 | 11.826 | 90.00 | 98.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.685 | 12.361 | 11.488 | 90.00 | 101.26 | 90.00 | -462.459 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 4.561 | 12.159 | 11.352 | 90.00 | 94.52 | 90.00 | -51424.143 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 4.704 | 12.266 | 11.834 | 90.00 | 98.46 | 90.00 | -459.783 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.673 | 10.417 | 11.601 | 90.00 | 107.77 | 90.00 | -462.520 eV | 7.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.708 | 9.744 | 11.665 | 90.00 | 102.87 | 90.00 | -51424.240 kJ/mol | 7.62% | Download CIF |
| GAFF+UMA | P21 (4) | 5.640 | 10.374 | 11.705 | 90.00 | 101.63 | 90.00 | -459.713 eV | 6.35% | 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.