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) | 9.436 | 16.509 | 16.976 | 90.00 | 117.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.414 | 16.305 | 16.871 | 90.00 | 117.41 | 90.00 | -1599.305 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 9.095 | 16.229 | 16.561 | 90.00 | 116.91 | 90.00 | -172542.603 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 9.439 | 16.513 | 16.979 | 90.00 | 117.18 | 90.00 | -1591.591 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.971 | 16.302 | 16.725 | 90.00 | 116.82 | 90.00 | -1599.659 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.041 | 16.357 | 16.572 | 90.00 | 117.23 | 90.00 | -172542.587 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.250 | 16.565 | 16.924 | 90.00 | 117.63 | 90.00 | -1591.616 eV | 0.48% | 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.