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) | 8.746 | 10.082 | 13.547 | 102.59 | 98.40 | 94.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.561 | 9.857 | 13.529 | 104.18 | 99.08 | 96.83 | -762.998 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 8.511 | 9.504 | 13.471 | 101.04 | 97.36 | 93.96 | -87171.463 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 8.731 | 10.057 | 13.544 | 102.49 | 98.37 | 94.92 | -758.449 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.376 | 9.878 | 13.798 | 105.53 | 98.73 | 96.76 | -763.013 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.408 | 9.537 | 13.646 | 102.15 | 97.56 | 93.58 | -87171.443 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.517 | 9.868 | 13.841 | 103.94 | 99.19 | 93.04 | -758.448 eV | 1.52% | 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.