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SUM Reaction Data: The Chemoton 2.0 Data Set
(2022)This repository contains the data underlying the results presented in Unsleber, J. P.; Grimmel, S. A.; Reiher, M. 2022, arXiv:2202.13011 [physics.chem-ph].Dataset -
qcscine/utilities: Release 9.0.0
(2023)Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on ...Software -
qcscine/xtb_wrapper: Release 3.0.0
(2024)Changes: Enable external point charges for QM/MM Update address in licenseSoftware -
qcscine/puffin: Release 1.3.0
(2024)Changes: Store found elementary step even if none of the endpoints corresponds to the initial starting structures Add restart information with valid TS for jobs trying to find new elementary steps, where the IRC failed to produce different endpoints Consider potential surface structures for label determination of new structures Logic to transfer indices information and other complex properties from reactants to products Save close ...Software -
qcscine/chemoton: Release 3.1.0
(2024)Changes: Add SteeringWheel infrastructure for actively steering explorations. Add ThermoAggregateHousekeeping gear which allows sorting of structures with a frequency check. AtomPairFunctionalGroupFilter for specifying pairs of functional groups that are allowed to react. CentralSiteFilter to focus explorations on certain elements, suited well for homogeneous catalysis. New ElementaryStepGear to focus explorations on certain ...Software -
qcscine/readuct: Release 5.1.0
(2024)Changes: Enable QM/MM methods for all tasks Improve support for compilation on Windows (MSVC) Add Python binding for reading YAML input files Update address in licenseSoftware -
qcscine/database: Release 1.3.0
(2024)Changes: Add restart_information field to Calculation Add pressure to Model Add MODEL_TRANSFORMATION elementary step type Change DB version to 1.2.0 and provide update script Add additional structure labels for intermediate structures of calculations Python package now includes pure Python code for more complex query utilities. This code is added in the modules queries, energy_query_functions, compound_and_flask_creation, ...Software -
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Supporting Information for the Journal Article "Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks"
(2024)This document contains the supporting information published together with the article "Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks" (J. Chem. Theory Comput., 2022, 18, 5393).Other Research Data -
Supporting Information for the Journal Article "The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms"
(2024)This dataset contains the supporting information published together with the article "The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms" (Faraday Discuss., 2019, 220, 443).Dataset