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) | 6.233 | 10.040 | 10.283 | 71.39 | 75.31 | 76.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.192 | 9.485 | 10.556 | 73.79 | 76.31 | 73.13 | -401.223 eV | 2.08% | Download CIF |
| MACE-OFF | P-1 (2) | 6.275 | 9.435 | 10.287 | 73.82 | 74.89 | 76.37 | -53764.619 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 6.321 | 10.050 | 10.428 | 71.50 | 75.21 | 76.44 | -399.852 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.088 | 9.238 | 10.672 | 93.80 | 103.71 | 108.23 | -401.261 eV | 10.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.279 | 9.811 | 9.881 | 76.19 | 73.29 | 76.61 | -53764.507 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.372 | 10.215 | 10.429 | 72.91 | 73.42 | 76.80 | -399.839 eV | 1.26% | 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.