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) | 8.496 | 28.217 | 8.153 | 90.00 | 117.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.266 | 27.225 | 7.952 | 90.00 | 116.16 | 90.00 | -1133.647 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.169 | 27.775 | 7.615 | 90.00 | 115.39 | 90.00 | -108613.770 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 8.467 | 28.244 | 8.062 | 90.00 | 116.97 | 90.00 | -1128.333 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.239 | 27.668 | 7.651 | 90.00 | 113.73 | 90.00 | -1133.720 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.188 | 28.386 | 7.438 | 90.00 | 114.28 | 90.00 | -108613.754 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.312 | 29.030 | 7.595 | 90.00 | 114.51 | 90.00 | -1128.296 eV | 2.22% | 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.