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) | 20.456 | 5.534 | 14.489 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.593 | 5.954 | 14.270 | 90.00 | 90.90 | 90.00 | -1157.294 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 20.376 | 5.509 | 14.296 | 90.00 | 91.03 | 90.00 | -124696.229 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 20.511 | 5.559 | 14.551 | 90.00 | 91.16 | 90.00 | -1153.938 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.419 | 5.849 | 16.225 | 90.00 | 109.33 | 90.00 | -1157.520 eV | 6.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.447 | 5.689 | 14.741 | 90.00 | 101.84 | 90.00 | -124696.067 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.597 | 5.718 | 15.069 | 90.00 | 101.38 | 90.00 | -1153.797 eV | 2.87% | 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.