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) | 8.055 | 22.493 | 10.118 | 90.00 | 121.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.057 | 22.475 | 10.112 | 90.00 | 121.42 | 90.00 | -1082.424 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 7.816 | 22.320 | 10.030 | 90.00 | 120.92 | 90.00 | -132700.022 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.057 | 22.501 | 10.122 | 90.00 | 121.48 | 90.00 | -1079.266 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.233 | 21.555 | 10.036 | 90.00 | 117.06 | 90.00 | -1082.445 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.845 | 21.897 | 9.977 | 90.00 | 118.34 | 90.00 | -132700.014 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.166 | 21.721 | 10.123 | 90.00 | 117.12 | 90.00 | -1079.109 eV | 1.21% | 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.