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) | 5.015 | 7.527 | 10.620 | 69.41 | 86.07 | 71.01 | - | - | Download CIF |
| MACE | P-1 (2) | 5.120 | 7.374 | 10.101 | 68.76 | 82.66 | 71.77 | -231.806 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 4.957 | 7.491 | 10.369 | 68.96 | 80.25 | 71.04 | -34057.251 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 5.000 | 7.471 | 10.502 | 69.48 | 86.29 | 70.82 | -230.984 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.398 | 6.999 | 9.729 | 73.03 | 82.91 | 74.17 | -231.844 eV | 4.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.946 | 7.527 | 10.348 | 103.99 | 100.73 | 108.95 | -34057.250 kJ/mol | 8.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.971 | 7.485 | 10.523 | 108.25 | 92.44 | 109.26 | -230.978 eV | 8.12% | 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.