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) | 10.806 | 15.640 | 14.310 | 90.00 | 123.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.270 | 14.935 | 13.891 | 90.00 | 124.89 | 90.00 | -1310.329 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.744 | 15.090 | 14.249 | 90.00 | 126.20 | 90.00 | -145672.387 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 10.818 | 15.683 | 14.165 | 90.00 | 124.06 | 90.00 | -1305.080 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.016 | 14.960 | 14.046 | 90.00 | 125.29 | 90.00 | -1310.193 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.666 | 15.110 | 14.255 | 90.00 | 126.30 | 90.00 | -145672.380 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.693 | 15.596 | 14.269 | 90.00 | 124.73 | 90.00 | -1305.057 eV | 0.38% | 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.