From 5680fe72d421a7f8f65baef0fda50c1802a3721f Mon Sep 17 00:00:00 2001 From: Nikhil Shenoy Date: Mon, 4 Nov 2024 09:32:39 -0700 Subject: [PATCH] Fixed paths for ani1ccx and ani1x --- openqdc/datasets/potential/ani.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openqdc/datasets/potential/ani.py b/openqdc/datasets/potential/ani.py index ed43aae..6f30910 100644 --- a/openqdc/datasets/potential/ani.py +++ b/openqdc/datasets/potential/ani.py @@ -148,7 +148,7 @@ class ANI1X(ANI1): ] __force_mask__ = [False, False, False, False, False, False, True, True] - __links__ = {"ani1ccx.hdf5.gz": "https://zenodo.org/record/4081692/files/293.hdf5.gz"} + __links__ = {"ani1x.hdf5.gz": "https://zenodo.org/record/4081694/files/292.hdf5.gz"} def convert_forces(self, x): return super().convert_forces(x) * 0.529177249 # correct the Dataset error @@ -192,7 +192,7 @@ class ANI1CCX(ANI1): "TPNO-CCSD(T):cc-pVDZ Correlation Energy", ] force_target_names = [] - __links__ = {"ani1x.hdf5.gz": "https://zenodo.org/record/4081694/files/292.hdf5.gz"} + __links__ = {"ani1ccx.hdf5.gz": "https://zenodo.org/record/4081692/files/293.hdf5.gz"} def __smiles_converter__(self, x): return x.decode("ascii")