Yi-FanLi
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SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
trzsz-ssh ( tssh ) is an ssh client designed as a drop-in replacement for the openssh client. It aims to provide complete compatibility with openssh, mirroring all its features, while also offering…
ab-initio nonadiabatic molecular dynamics program
Linux productivity tools and practices for researchers
[TMLR 2023] Training and simulating MD with ML force fields
Tools for the Probabilistic Analysis of Molecular Motifs method
A PowerPoint add-in to insert LaTeX equations into PowerPoint presentations on Windows and Mac
Yi-FanLi / deepks-kit
Forked from deepmodeling/deepks-kita package for developing machine learning-based chemically accurate energy and density functional models
A JAX based package designed for efficient second order operators (e.g., laplacian) computation.
Correlation consistent Gaussian basis sets for solids
🚰 A tool to characterize the local structure of liquid water by geometric order parameters.
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Data to train a DP model suitable to simulate water and ice Ih at 1 bar
Analysis and input files to reproduce simulations of manuscript "Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point" by Piaggi, Gartner, Car, and Debenedetti
A library for using machine-learned exchange-correlation functionals for density-functional theory
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
A library that enables code interoperability via the MolSSI Driver Interface.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
A deep learning package for many-body potential energy representation and molecular dynamics
An electronic structure package based on either plane wave basis or numerical atomic orbitals.