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) | 4.842 | 16.848 | 14.287 | 90.00 | 109.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.829 | 16.642 | 14.123 | 90.00 | 109.11 | 90.00 | -692.707 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 4.878 | 16.566 | 13.479 | 90.00 | 106.67 | 90.00 | -103100.693 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 4.854 | 16.871 | 14.296 | 90.00 | 108.97 | 90.00 | -689.630 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.196 | 16.487 | 13.248 | 90.00 | 110.88 | 90.00 | -692.740 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.914 | 16.669 | 13.100 | 90.00 | 106.66 | 90.00 | -103100.604 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.924 | 16.981 | 13.823 | 90.00 | 107.48 | 90.00 | -689.465 eV | 1.12% | 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.