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ipython notebooks and other materials for third year Quantum Mechanics course at UCL

Jupyter Notebook 14 16 Updated Jan 20, 2017

A package for predicting the adsorption properties of metal-organic frameworks.

Python 1 Updated Jan 18, 2025

FEASST: Free Energy and Advanced Sampling Simulation Toolkit (prototype of https://pages.nist.gov/feasst)

C++ 3 1 Updated Dec 17, 2024

Packmol - Initial configurations for molecular dynamics simulations

Fortran 243 54 Updated Dec 29, 2024

ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

Python 56 27 Updated Jan 16, 2025

A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)

Pascal 61 18 Updated Oct 10, 2024

Framework for the Simulation of Temperature Dependent Semiconductor Parameters in Silicon Solar Cells and their Respective Impact on the Current Density-Voltage Characteristic

Python 10 3 Updated Apr 26, 2023

Heavyweight plotting tools for ab initio calculations

Python 212 83 Updated Dec 13, 2024

ab initio Transmission Electron Microscopy

Python 218 66 Updated Jan 14, 2025

A Newtonian message passing network for deep learning of interatomic potentials and forces

Python 38 13 Updated Jul 30, 2024

An easy-to-use, flexible website template for labs.

HTML 384 325 Updated Jan 27, 2025

PyTorch Autodiff DFT-D3 Implementation.

Python 16 6 Updated Jan 21, 2025

PyTorch Autodiff DFT-D4 Implementation.

Python 17 4 Updated Jan 28, 2025

Developing a dataset of catalytic properties of perovskites from DFT

Jupyter Notebook 1 Updated Oct 17, 2024

Basic sanity checks for MOFs.

Python 23 4 Updated Jun 17, 2023

Efficient And Fully Differentiable Extended Tight-Binding

Python 80 12 Updated Jan 17, 2025
Python 3 2 Updated Sep 13, 2024

GPU Monte Carlo Simulation Code with a taste of RASPA

C++ 45 7 Updated Jan 27, 2025

Accurate Neural Network Potential on PyTorch

Python 482 132 Updated Oct 29, 2024

ANI-1 neural net potential with python interface (ASE)

Python 220 55 Updated Mar 11, 2024
Python 26 3 Updated Jan 14, 2025

Constrained Bayesian Optimization of Computationally Expensive Grey-Box (Hybrid First-Principles and Data-Driven) Models

MATLAB 5 1 Updated Dec 29, 2023

Repository to host supporting information and code samples for Accelerated DFT

Jupyter Notebook 20 1 Updated Oct 4, 2024

Matplotlib styles for scientific plotting

Python 7,385 715 Updated Jan 13, 2025

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

Python 144 23 Updated Jan 29, 2025

This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework

Python 34 2 Updated Oct 25, 2023

Be a master builder of databases of material properties. Avoid the Kragle.

Python 56 69 Updated Jan 27, 2025

i-PI: a universal force engine

Python 245 116 Updated Jan 21, 2025
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