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An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Denoising diffusion probabilistic models for membrane partitioning
This repository contains code for a hybrid MD/GCMC method to study NKPOC sorption behavior using molecular dynamics and Monte Carlo simulations.
MBX is an energy and force calculator for data-driven many-body simulations.
A tool to generate BibTeX files from given identifiers (DOI, PMID, or arXiv ID).
ASE interface for fully constant potential with VASP
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
https://tuixue.online/visa/ A Real-time Display of U.S. Visa Appointment Status Website 预约美帝签证各个签证处最早时间的爬虫
The integrated tempering sampling as a bias in PLUMED2
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
Python Suite for Advanced General Ensemble Simulations
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Download pages from http:https://reserves.lib.tsinghua.edu.cn/
a python package for the interfacial analysis of molecular simulations
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Constant Chemical Potential Molecular Dynamics Simulations
Calculation of instantaneous liquid interfaces based on the work of Willard and Chandler (J. Phys. Chem. B, 2010, 114 (5), pp 1954–1958)
calculates instantaneous liquid interfaces according to Willard, AP; Chandler, D; J. Phys. Chem. B, 2010, 114 (5), pp 1954–1958
Official repository of the Wannier90 code
A unified framework for machine learning collective variables for enhanced sampling simulations
A workflow of the IR/Raman spectra calculation
🐙 Guides, papers, lecture, notebooks and resources for prompt engineering