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) | 7.678 | 10.429 | 8.962 | 90.00 | 120.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.407 | 10.282 | 8.817 | 90.00 | 117.18 | 90.00 | -379.213 eV | 1.39% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.656 | 10.761 | 8.871 | 90.00 | 120.50 | 90.00 | -77376.231 kJ/mol | 0.76% | Download CIF |
| UMA | P21/c (14) | 7.783 | 10.636 | 9.101 | 90.00 | 120.13 | 90.00 | -377.934 eV | 0.83% | Download CIF |
| GAFF+MACE | P21 (4) | 7.398 | 10.217 | 8.615 | 90.00 | 113.69 | 90.00 | -379.219 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.654 | 10.759 | 8.264 | 90.00 | 112.24 | 90.00 | -77376.230 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21 (4) | 7.770 | 10.779 | 8.445 | 90.00 | 111.45 | 90.00 | -377.933 eV | 2.54% | 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.