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) | 10.361 | 14.278 | 17.143 | 90.00 | 118.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.180 | 13.901 | 16.879 | 90.00 | 117.75 | 90.00 | -1455.445 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 10.145 | 13.517 | 16.965 | 90.00 | 118.11 | 90.00 | -154036.795 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 10.329 | 13.969 | 17.104 | 90.00 | 118.76 | 90.00 | -1451.171 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.251 | 13.851 | 16.831 | 90.00 | 117.77 | 90.00 | -1455.408 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.176 | 13.529 | 16.919 | 90.00 | 118.05 | 90.00 | -154036.765 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.252 | 14.091 | 16.873 | 90.00 | 118.19 | 90.00 | -1451.106 eV | 0.71% | 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.