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) | 8.320 | 12.541 | 18.952 | 99.02 | 98.98 | 102.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.309 | 12.574 | 18.884 | 99.15 | 98.98 | 102.43 | -1324.511 eV | 0.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.950 | 12.030 | 18.555 | 101.14 | 96.76 | 101.03 | -142168.465 kJ/mol | 2.30% | Download CIF |
| UMA Best | P-1 (2) | 8.313 | 12.546 | 18.944 | 99.04 | 99.09 | 102.43 | -1316.673 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.135 | 12.623 | 18.744 | 97.46 | 97.75 | 99.33 | -1324.775 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.991 | 12.361 | 18.485 | 99.30 | 99.38 | 100.71 | -143920.040 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.330 | 12.577 | 18.886 | 98.97 | 99.24 | 101.59 | -1316.626 eV | 0.23% | 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.