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) | 3.716 | 12.165 | 17.811 | 90.00 | 91.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.689 | 12.160 | 17.605 | 90.00 | 90.87 | 90.00 | -529.603 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 3.887 | 12.321 | 17.006 | 90.00 | 95.03 | 90.00 | -68341.841 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 3.718 | 12.172 | 17.820 | 90.00 | 91.32 | 90.00 | -526.751 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.686 | 11.952 | 14.509 | 90.00 | 101.51 | 90.00 | -529.424 eV | 8.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.101 | 12.065 | 16.410 | 90.00 | 96.81 | 90.00 | -68341.875 kJ/mol | 3.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.956 | 12.150 | 17.510 | 90.00 | 92.36 | 90.00 | -526.630 eV | 1.47% | 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.