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891 to 900 of 906 Results
benchmark.tar.gz
Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization
Gzip Archive - 160.3 KB - MD5: eb06c2bcd9ffda142b47b477f5e0349d
calibration_implementation.tar.gz
Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization
Gzip Archive - 134.2 MB - MD5: 29ec29c3bc5ac7a65e8ae3eb0c5abcbb
calibration.tar.gz
Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization
Gzip Archive - 12.3 MB - MD5: 6abb2580b1c2d5ef04af681e2f86291c
readme.md
Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization
Markdown Text - 4.5 KB - MD5: 44d87e37607cc42e2123da5eaba59884
requirements.txt
Oct 9, 2024 - Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optimization
Plain Text - 312 B - MD5: c86691b6315c9758d2156d9549c5fde3
aposteriori_kohn_sham.tar.gz
Sep 6, 2024 - Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Gzip Archive - 190.0 MB - MD5: 8b916b594242df65574dd9d14a1205a7
vortex_tracking_paper_DaRUS.tar.gz
May 29, 2024 - Replication Data for: "Numerical simulation of the Gross-Pitaevskii equation via vortex tracking"
Gzip Archive - 2.8 GB - MD5: 38a08f70e4d492bd3bc6e5ee63d5150f
analysis.tar.gz
Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 640.0 KB - MD5: 5706a7b1fb4e4acf126811e1eab9a083
Jupyter notebooks for generating plots and tables.
codes.tar.gz
Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 405.4 MB - MD5: ef130420d95d4467dd1bb7a664c6186e
Copies of ddX and Psi4 used in the simulations.
data.tar.gz
Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 3.7 GB - MD5: 15dcd10cddf9cf3cae39bcf86e4b8ac5
Inputs and outputs of the simulations.
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