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) | 3.746 | 20.252 | 10.730 | 90.00 | 92.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.837 | 20.017 | 11.224 | 90.00 | 94.50 | 90.00 | -562.289 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 3.726 | 20.373 | 10.255 | 90.00 | 91.16 | 90.00 | -76540.959 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 3.746 | 20.148 | 10.707 | 90.00 | 92.29 | 90.00 | -558.556 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.809 | 20.062 | 11.377 | 90.00 | 96.21 | 90.00 | -562.294 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.717 | 20.384 | 10.245 | 90.00 | 91.44 | 90.00 | -76540.933 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.755 | 20.290 | 10.617 | 90.00 | 91.95 | 90.00 | -558.524 eV | 0.29% | 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.