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) | 8.771 | 19.939 | 10.047 | 90.00 | 96.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.385 | 19.106 | 10.013 | 90.00 | 93.95 | 90.00 | -1183.617 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.574 | 19.580 | 9.772 | 90.00 | 96.48 | 90.00 | -147468.169 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.765 | 19.924 | 10.038 | 90.00 | 96.53 | 90.00 | -1178.570 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.314 | 19.251 | 10.012 | 90.00 | 94.10 | 90.00 | -1183.595 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.473 | 20.076 | 9.656 | 90.00 | 98.52 | 90.00 | -147468.070 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.602 | 20.579 | 9.857 | 90.00 | 99.49 | 90.00 | -1178.362 eV | 1.45% | 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.