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) | 6.144 | 14.384 | 15.852 | 108.04 | 91.26 | 96.03 | - | - | Download CIF |
| MACE | P-1 (2) | 6.036 | 14.873 | 15.598 | 106.21 | 91.07 | 96.50 | -943.251 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.049 | 14.103 | 15.880 | 107.95 | 91.73 | 95.84 | -105708.244 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 6.130 | 14.440 | 15.849 | 107.96 | 91.53 | 95.94 | -938.996 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.512 | 13.719 | 15.782 | 101.10 | 94.78 | 96.57 | -942.897 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.309 | 13.377 | 16.023 | 103.92 | 94.00 | 100.62 | -105707.938 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.521 | 13.938 | 15.986 | 105.04 | 93.42 | 96.08 | -938.523 eV | 2.16% | 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.