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) | 8.744 | 9.668 | 12.066 | 90.00 | 95.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.462 | 8.954 | 11.876 | 90.00 | 92.55 | 90.00 | -602.248 eV | 2.29% | Download CIF |
| MACE-OFF | P21 (4) | 8.620 | 9.404 | 11.733 | 90.00 | 94.50 | 90.00 | -77637.123 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 8.743 | 9.644 | 12.023 | 90.00 | 95.24 | 90.00 | -599.799 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 8.751 | 9.287 | 10.989 | 90.00 | 91.42 | 90.00 | -601.782 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.812 | 9.454 | 10.878 | 90.00 | 90.07 | 90.00 | -77637.046 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21 (4) | 8.886 | 9.567 | 11.099 | 90.00 | 90.75 | 90.00 | -599.522 eV | 2.21% | 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.