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) | 8.208 | 13.496 | 14.215 | 105.67 | 103.13 | 93.99 | - | - | Download CIF |
| MACE | P-1 (2) | 8.116 | 13.565 | 13.955 | 106.54 | 103.22 | 94.31 | -941.585 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 8.058 | 13.291 | 13.974 | 105.69 | 103.25 | 94.02 | -106127.876 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 8.137 | 13.373 | 14.115 | 105.22 | 103.35 | 93.93 | -937.105 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.446 | 14.394 | 14.589 | 67.99 | 82.00 | 75.08 | -941.949 eV | 10.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.006 | 13.252 | 13.877 | 105.28 | 103.30 | 94.03 | -106127.888 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.126 | 13.398 | 14.081 | 105.65 | 102.95 | 93.64 | -937.026 eV | 0.50% | 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.