Related papers: ATK-ForceField: A New Generation Molecular Dynamic…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Xsuite is a newly developed modular simulation package combining in a single flexible and modern framework the capabilities of different tools developed at CERN in the past decades, notably Sixtrack, Sixtracklib, COMBI and PyHEADTAIL. The…
We introduce version 3 of NetKet, the machine learning toolbox for many-body quantum physics. NetKet is built around neural-network quantum states and provides efficient algorithms for their evaluation and optimization. This new version is…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
The prevailing paradigm in AI for physical systems (scaling general-purpose foundation models toward universal multimodal reasoning) confronts a fundamental barrier at the control interface. Recent benchmarks show that even frontier…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The ATLAS Fast TracKer (FTK) was designed to provide full tracking for the ATLAS high-level trigger by using pattern recognition based on Associative Memory (AM) chips and fitting in high-speed field programmable gate arrays. The tracks…
This paper presents Gym-TORAX, a Python package enabling the implementation of Reinforcement Learning (RL) environments for simulating plasma dynamics and control in tokamaks. Users define succinctly a set of control actions and…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context,…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We present QuantumToolbox$.$jl, an open-source Julia package for simulating open quantum systems. Designed with a syntax familiar to users of QuTiP (Quantum Toolbox in Python), it harnesses Julia's high-performance ecosystem to deliver fast…