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) | 8.494 | 12.765 | 13.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.101 | 12.546 | 13.623 | 90.00 | 90.00 | 90.00 | -868.342 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 8.437 | 12.525 | 13.049 | 90.00 | 90.00 | 90.00 | -167207.670 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 8.471 | 12.701 | 13.298 | 90.00 | 90.00 | 90.00 | -866.530 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.102 | 12.552 | 13.620 | 90.00 | 90.00 | 90.00 | -868.347 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.528 | 12.592 | 12.769 | 90.00 | 90.00 | 90.00 | -167207.664 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.546 | 12.856 | 13.031 | 90.00 | 90.00 | 90.00 | -866.457 eV | 0.64% | 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.