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) | 9.129 | 10.246 | 10.521 | 86.39 | 82.96 | 85.80 | - | - | Download CIF |
| MACE | P-1 (2) | 9.086 | 10.192 | 10.343 | 86.13 | 83.46 | 85.39 | -638.402 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.069 | 10.007 | 10.267 | 86.66 | 82.16 | 85.69 | -76782.328 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 9.118 | 10.245 | 10.448 | 86.40 | 82.98 | 85.77 | -636.000 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.026 | 9.852 | 10.583 | 87.38 | 84.38 | 82.25 | -638.419 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.085 | 9.832 | 10.301 | 87.49 | 82.77 | 84.09 | -76782.318 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.040 | 10.003 | 10.466 | 87.46 | 85.23 | 84.49 | -635.949 eV | 1.08% | 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.