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) | 12.852 | 8.782 | 21.644 | 90.00 | 101.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.145 | 9.112 | 20.194 | 90.00 | 97.47 | 90.00 | -1630.436 eV | 3.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.634 | 8.670 | 21.330 | 90.00 | 100.38 | 90.00 | -178167.354 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 12.814 | 8.709 | 21.438 | 90.00 | 100.52 | 90.00 | -1621.937 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.899 | 9.319 | 20.108 | 90.00 | 97.72 | 90.00 | -1630.486 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.141 | 8.742 | 21.101 | 90.00 | 99.29 | 90.00 | -178167.528 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.877 | 8.908 | 20.735 | 90.00 | 98.52 | 90.00 | -1621.687 eV | 1.25% | 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.