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 (4) | 8.979 | 15.977 | 9.410 | 90.00 | 96.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.716 | 16.135 | 9.163 | 90.00 | 93.31 | 90.00 | -879.421 eV | 1.39% | Download CIF |
| MACE-OFF | P21 (4) | 8.541 | 15.509 | 9.377 | 90.00 | 97.70 | 90.00 | -93364.037 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 8.940 | 15.902 | 9.365 | 90.00 | 96.54 | 90.00 | -875.697 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 8.703 | 16.220 | 9.209 | 90.00 | 93.83 | 90.00 | -879.327 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.509 | 15.498 | 9.398 | 90.00 | 98.42 | 90.00 | -93364.026 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 8.909 | 15.750 | 9.330 | 90.00 | 98.22 | 90.00 | -875.611 eV | 0.67% | 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.