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 | P-1 (2) | 9.087 | 10.101 | 11.628 | 70.29 | 82.86 | 67.22 | - | - | Download CIF |
| MACE | P-1 (2) | 8.842 | 9.901 | 11.017 | 69.09 | 82.43 | 65.25 | -642.723 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.117 | 9.710 | 11.331 | 70.93 | 81.74 | 67.99 | -73915.158 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 9.087 | 10.092 | 11.603 | 70.30 | 82.84 | 67.21 | -638.361 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.014 | 9.735 | 11.019 | 69.94 | 82.80 | 63.50 | -642.730 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.284 | 9.497 | 11.214 | 71.81 | 85.45 | 66.50 | -73915.229 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.380 | 9.845 | 11.417 | 71.28 | 84.66 | 65.66 | -638.315 eV | 1.67% | 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.