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 | P212121 (19) | 7.561 | 9.571 | 19.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.612 | 8.986 | 18.010 | 90.00 | 90.00 | 90.00 | -907.636 eV | 2.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.425 | 9.218 | 18.740 | 90.00 | 90.00 | 90.00 | -106169.682 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 7.557 | 9.552 | 19.426 | 90.00 | 90.00 | 90.00 | -903.515 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.582 | 9.046 | 17.869 | 90.00 | 90.00 | 90.00 | -907.642 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.334 | 9.273 | 18.790 | 90.00 | 90.00 | 90.00 | -106169.643 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.430 | 9.499 | 19.154 | 90.00 | 90.00 | 90.00 | -903.440 eV | 0.65% | 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.