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) | 10.159 | 6.523 | 11.759 | 90.00 | 100.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.783 | 6.338 | 11.394 | 90.00 | 100.87 | 90.00 | -536.663 eV | 1.62% | Download CIF |
| MACE-OFF | P21 (4) | 9.952 | 6.391 | 11.584 | 90.00 | 100.75 | 90.00 | -53120.728 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 10.164 | 6.522 | 11.765 | 90.00 | 100.76 | 90.00 | -533.155 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.519 | 6.801 | 11.058 | 90.00 | 102.30 | 90.00 | -536.579 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.710 | 6.770 | 11.220 | 90.00 | 101.29 | 90.00 | -53120.694 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21 (4) | 9.842 | 6.909 | 11.376 | 90.00 | 100.96 | 90.00 | -533.068 eV | 2.07% | 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.