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) | 6.275 | 6.599 | 6.769 | 108.84 | 106.02 | 97.14 | - | - | Download CIF |
| MACE | P-1 (2) | 6.489 | 6.523 | 6.559 | 98.49 | 108.06 | 111.50 | -162.110 eV | 3.76% | Download CIF |
| MACE-OFF | P-1 (2) | 6.379 | 6.416 | 6.997 | 63.88 | 63.25 | 84.22 | -25083.807 kJ/mol | 10.62% | Download CIF |
| UMA Best | P-1 (2) | 6.440 | 6.704 | 6.887 | 109.33 | 106.28 | 97.29 | -160.526 eV | 1.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.211 | 6.456 | 6.534 | 86.19 | 79.51 | 62.44 | -162.080 eV | 8.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.391 | 6.449 | 6.559 | 62.01 | 78.26 | 84.95 | -25083.619 kJ/mol | 9.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.652 | 6.653 | 6.686 | 95.23 | 112.36 | 102.75 | -160.500 eV | 3.71% | 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.