This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces"

Workflow for developing ML interatomic potentials for metal/water interfaces at constant potential via Transfer Learning.

CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing

Classical force field model for simulating atomic force microscopy images.

Particle-mesh based calculations of long-range interactions in PyTorch

Recommend new arxiv papers of your interest daily according to your Zotero libarary.

Recommend Articles According to Zotero Library

ORB forcefield models from Orbital Materials

Contexts Optical Compression

CUDA on non-NVIDIA GPUs

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Compute neighbor lists for atomistic systems

Ultra-high-performance, secure, all-in-one acceleration engine for developer resources whose performance far surpasses traditional accelerators, delivering a unified, efficient acceleration experie…

为 ChatGPT 会话页面添加一条可交互的对话时间轴，让你快速定位历史对话，提升效率与体验。

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Customize your arXiv recommendation every day.

Zotero MCP: Connects your Zotero research library with Claude and other AI assistants via the Model Context Protocol to discuss papers, get summaries, analyze citations, and more.

A Toolkit for GPUMD&NEP

Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate mac…

SO3krates and Universal Pairwise Force Field for Molecular Simulation

Python wheels for tensorflow with RTX 50 series support

[Mat. & Des. 2024 | NPJ CM 2024] Offical implement of Bgolearn

Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs

MBX is an energy and force calculator for data-driven many-body simulations.

A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.