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) | 12.352 | 7.520 | 19.189 | 90.00 | 118.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.289 | 8.694 | 18.857 | 90.00 | 115.12 | 90.00 | -1058.939 eV | 5.99% | Download CIF |
| MACE-OFF | P21/c (14) | 12.243 | 7.472 | 18.896 | 90.00 | 117.84 | 90.00 | -128103.178 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 12.365 | 7.529 | 19.211 | 90.00 | 118.47 | 90.00 | -1054.746 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.340 | 8.684 | 18.831 | 90.00 | 115.06 | 90.00 | -1058.933 eV | 5.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.337 | 7.476 | 18.431 | 90.00 | 115.24 | 90.00 | -128103.175 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.511 | 7.619 | 18.813 | 90.00 | 115.69 | 90.00 | -1054.759 eV | 1.02% | 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.