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) | 3.713 | 11.781 | 20.140 | 90.00 | 97.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.710 | 11.736 | 20.080 | 90.00 | 96.97 | 90.00 | -611.528 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 3.808 | 11.676 | 19.560 | 90.00 | 99.91 | 90.00 | -76236.134 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 3.713 | 11.786 | 20.158 | 90.00 | 97.73 | 90.00 | -609.509 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.684 | 11.801 | 20.186 | 90.00 | 95.05 | 90.00 | -611.553 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.900 | 11.755 | 18.919 | 90.00 | 99.55 | 90.00 | -76236.150 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.825 | 11.743 | 19.775 | 90.00 | 100.12 | 90.00 | -609.506 eV | 1.08% | 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.