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) | 11.601 | 11.223 | 15.622 | 90.00 | 129.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.201 | 11.053 | 14.950 | 90.00 | 128.36 | 90.00 | -1052.480 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 11.320 | 10.745 | 15.139 | 90.00 | 128.47 | 90.00 | -114283.775 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 11.560 | 11.129 | 15.525 | 90.00 | 129.76 | 90.00 | -1046.789 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.215 | 11.016 | 14.746 | 90.00 | 127.63 | 90.00 | -1052.489 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.209 | 10.789 | 15.285 | 90.00 | 127.95 | 90.00 | -114283.663 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.329 | 10.998 | 15.728 | 90.00 | 128.46 | 90.00 | -1046.397 eV | 0.95% | 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.