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) | 7.535 | 13.057 | 15.768 | 90.00 | 93.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.329 | 12.784 | 16.530 | 90.00 | 100.28 | 90.00 | -1055.708 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.568 | 12.923 | 14.110 | 90.00 | 99.30 | 90.00 | -121253.147 kJ/mol | 2.56% | Download CIF |
| UMA Best | P21/c (14) | 7.537 | 13.062 | 15.764 | 90.00 | 93.25 | 90.00 | -1052.319 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.358 | 12.752 | 16.490 | 90.00 | 100.02 | 90.00 | -1055.713 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.542 | 12.910 | 15.190 | 90.00 | 91.06 | 90.00 | -122181.154 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.596 | 12.982 | 15.775 | 90.00 | 93.18 | 90.00 | -1052.040 eV | 0.24% | 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.