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 (4) | 4.902 | 6.382 | 20.860 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.882 | 6.393 | 20.930 | 90.00 | 90.92 | 90.00 | -467.998 eV | 0.27% | Download CIF |
| MACE-OFF | P21 (4) | 4.929 | 6.458 | 19.633 | 90.00 | 92.85 | 90.00 | -48837.590 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 4.913 | 6.405 | 20.914 | 90.00 | 92.09 | 90.00 | -466.861 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 4.920 | 6.366 | 20.981 | 90.00 | 93.35 | 90.00 | -468.043 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.885 | 6.683 | 19.115 | 90.00 | 93.67 | 90.00 | -48837.576 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21 (4) | 4.700 | 7.151 | 19.744 | 90.00 | 96.21 | 90.00 | -466.771 eV | 3.97% | 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.