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) | 9.830 | 9.239 | 19.654 | 90.00 | 96.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.637 | 9.126 | 18.855 | 90.00 | 96.19 | 90.00 | -1195.724 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.529 | 8.988 | 19.130 | 90.00 | 96.95 | 90.00 | -126701.826 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 9.788 | 9.210 | 19.557 | 90.00 | 96.10 | 90.00 | -1191.351 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.623 | 9.164 | 18.779 | 90.00 | 96.27 | 90.00 | -1195.723 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.516 | 9.050 | 19.255 | 90.00 | 96.92 | 90.00 | -126701.772 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.673 | 9.251 | 19.441 | 90.00 | 96.04 | 90.00 | -1191.323 eV | 0.48% | 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.