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) | 10.787 | 20.826 | 8.034 | 90.00 | 99.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.909 | 21.713 | 7.513 | 90.00 | 92.93 | 90.00 | -1197.823 eV | 2.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.681 | 20.463 | 7.889 | 90.00 | 99.03 | 90.00 | -132621.224 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.794 | 20.831 | 8.035 | 90.00 | 99.10 | 90.00 | -1194.557 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.052 | 21.721 | 7.430 | 90.00 | 90.26 | 90.00 | -1197.869 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.568 | 19.985 | 8.028 | 90.00 | 101.24 | 90.00 | -132621.220 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.742 | 20.439 | 8.169 | 90.00 | 100.92 | 90.00 | -1194.570 eV | 0.83% | 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.