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 | P21/c (14) | 8.610 | 11.398 | 11.054 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.229 | 11.808 | 10.301 | 90.00 | 96.47 | 90.00 | -682.552 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.111 | 11.411 | 10.921 | 90.00 | 96.19 | 90.00 | -100384.332 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 8.611 | 11.403 | 11.058 | 90.00 | 97.83 | 90.00 | -679.063 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.358 | 11.774 | 10.068 | 90.00 | 91.41 | 90.00 | -682.740 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.045 | 11.254 | 11.153 | 90.00 | 96.90 | 90.00 | -100384.320 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.356 | 11.192 | 11.200 | 90.00 | 97.34 | 90.00 | -679.017 eV | 1.06% | 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.