:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Drehwald, Manuel S., Jamali, Asma, Vargas-Hernández, Rodrigo A.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Computational Physics
Online Access:	https://arxiv.org/abs/2411.17011
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization
by: Jamali, Asma, et al.
Published: (2025)

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
by: Vargas-Hernández, R. A., et al.
Published: (2022)

MDRefine: a Python package for refining Molecular Dynamics trajectories with experimental data
by: Gilardoni, Ivan, et al.
Published: (2024)

rhodent: A Python package for analyzing real-time TDDFT response
by: Fojt, Jakub, et al.
Published: (2025)

FunctionalAgent: Towards end-to-end on-top functional design
by: Chen, Yuhao, et al.
Published: (2026)

Rovibrational computation of H$_3^+$ with permutationally invariant Pekeris coordinates
by: Avila, Gustavo, et al.
Published: (2025)

QC Lab: A Python Package for Quantum-Classical Dynamics
by: Krotz, Alex, et al.
Published: (2025)

mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments
by: Sun, Peter, et al.
Published: (2026)

VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
by: Bjørgve, Magnar, et al.
Published: (2024)

An evaluation of machine learning/molecular mechanics end-state corrections with mechanical embedding to calculate relative protein-ligand binding free energies
by: Karwounopoulos, Johannes, et al.
Published: (2024)

Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
by: Wu, Xiaojie, et al.
Published: (2024)

Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
by: de Camargo, Alexandre, et al.
Published: (2024)

Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
by: Houston, Paul L., et al.
Published: (2021)

DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
by: Einsele, Richard, et al.
Published: (2025)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
by: Kavanagh, Seán R., et al.
Published: (2024)

SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic Spectra
by: Langner, Johanna, et al.
Published: (2025)

Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework
by: Li, Rui, et al.
Published: (2024)

SimOS: A Python Framework for Simulations of Optically Addressable Spins
by: Völker, Laura A., et al.
Published: (2025)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
by: Tian, Tian, et al.
Published: (2024)

Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning
by: Venkatachalam, Anbu Selvam, et al.
Published: (2025)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
by: Nakano, Kousuke, et al.
Published: (2023)

DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
by: Li, Yang, et al.
Published: (2026)

Symmetry-invariant quantum machine learning force fields
by: Le, Isabel Nha Minh, et al.
Published: (2023)

Free energy Estimation on Any State Space
by: He, Jiajun, et al.
Published: (2026)

Learning noisy phase transition dynamics from stochastic partial differential equations
by: Sun, Luning, et al.
Published: (2026)

FEAT: Free energy Estimators with Adaptive Transport
by: He, Jiajun, et al.
Published: (2025)

QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
by: Fioccola, Simone, et al.
Published: (2025)

RiD-kit: Software package designed to do enhanced sampling using reinforced dynamics
by: Fan, Jiahao, et al.
Published: (2024)

Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
by: Begušić, Tomislav, et al.
Published: (2019)

Investigation of Cathode Electrolyte Interphase Formation via Coupling Liquid Electrochemical TEM and GC/MS
by: Gallegos-Moncayo, Kevyn, et al.
Published: (2025)

Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
by: Fouda, Adam E. A., et al.
Published: (2026)

FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
by: Meng, Gang, et al.
Published: (2026)

MaxwellLink: A unified framework for self-consistent light-matter simulations
by: Ji, Xinwei, et al.
Published: (2025)

Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
by: Svensson, Pontus, et al.
Published: (2025)

GMTHRASHpy: Forward Convolutions of Crossed Molecular Beams Experiments in Python
by: Fujioka, Kazuumi, et al.
Published: (2025)

MLQD: A package for machine learning-based quantum dissipative dynamics
by: Ullah, Arif, et al.
Published: (2023)

QMeCha: quantum Monte Carlo package for fermions in embedding environments
by: Barborini, Matteo, et al.
Published: (2025)

Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction
by: Matthews, Devin A.
Published: (2019)

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion
by: Rodríguez, Mateo, et al.
Published: (2026)

KinetiX: A performance portable code generator for chemical kinetics and transport properties
by: Danciu, Bogdan A., et al.
Published: (2024)