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) | 4.634 | 12.208 | 29.270 | 90.00 | 96.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.807 | 11.264 | 29.072 | 90.00 | 93.01 | 90.00 | -1096.525 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 4.668 | 11.964 | 27.490 | 90.00 | 97.52 | 90.00 | -130523.335 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 4.634 | 12.210 | 29.275 | 90.00 | 96.66 | 90.00 | -1090.395 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.805 | 11.282 | 29.002 | 90.00 | 93.11 | 90.00 | -1096.527 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.656 | 11.959 | 27.473 | 90.00 | 97.31 | 90.00 | -130523.343 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.631 | 12.145 | 29.009 | 90.00 | 96.39 | 90.00 | -1090.416 eV | 0.27% | 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.