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) | 8.095 | 11.509 | 14.697 | 80.35 | 74.83 | 84.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.937 | 11.738 | 14.011 | 81.15 | 76.24 | 82.57 | -882.419 eV | 1.81% | Download CIF |
| MACE-OFF | P-1 (2) | 8.031 | 11.328 | 14.270 | 98.32 | 104.35 | 97.33 | -97800.942 kJ/mol | 6.47% | Download CIF |
| UMA Best | P-1 (2) | 7.980 | 11.443 | 14.647 | 80.35 | 74.67 | 84.21 | -877.718 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.832 | 11.958 | 14.012 | 80.80 | 75.19 | 81.81 | -882.413 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.056 | 11.506 | 13.996 | 99.40 | 103.63 | 97.59 | -97800.850 kJ/mol | 6.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.986 | 11.634 | 14.446 | 97.47 | 105.46 | 96.08 | -877.629 eV | 6.19% | 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.