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) | 10.131 | 14.024 | 7.270 | 90.00 | 105.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.160 | 13.914 | 7.255 | 90.00 | 105.80 | 90.00 | -655.647 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.163 | 13.913 | 7.278 | 90.00 | 106.51 | 90.00 | -98948.221 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 10.151 | 14.062 | 7.309 | 90.00 | 105.67 | 90.00 | -652.780 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.460 | 13.895 | 7.051 | 90.00 | 108.84 | 90.00 | -655.625 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.408 | 14.014 | 7.123 | 90.00 | 108.50 | 90.00 | -98948.136 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.542 | 14.199 | 7.310 | 90.00 | 109.67 | 90.00 | -652.707 eV | 1.36% | 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.