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) | 7.131 | 8.530 | 10.549 | 96.27 | 91.62 | 107.07 | - | - | Download CIF |
| MACE | P-1 (2) | 6.940 | 8.446 | 10.436 | 96.98 | 91.94 | 108.61 | -436.832 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.924 | 8.142 | 10.258 | 97.04 | 90.52 | 107.53 | -44882.160 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 7.074 | 8.453 | 10.495 | 96.08 | 91.43 | 107.24 | -434.392 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.972 | 8.305 | 10.428 | 95.78 | 94.27 | 109.59 | -436.832 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.118 | 7.952 | 10.254 | 95.22 | 97.19 | 107.51 | -44882.103 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.263 | 8.148 | 10.588 | 94.65 | 98.12 | 106.86 | -434.324 eV | 1.89% | 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.