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End-To-End Molecular Dynamics (MD) Engine using PyTorch
TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
Torch-native, batchable, atomistic simulation
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
AtomGPT & DiffractGPT : Generative Pretrained Transformer Models for Forward and Inverse Materials Design https://www.youtube.com/@dr_k_choudhary
Give Cursor Agent an AI Team and Advanced Skills
📄 A curated list of awesome .cursorrules files
Utility scripts and programs for VASP calculations
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Workflow for creating and analyzing the Open Catalyst Dataset
Python scripts for generating moiré lattices in twisted bilayer 2D materials and creating TMDC nanotubes.
This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
The entire collection of San Francisco Pro Fonts
Download PDF from Sci-Hub automatically For Zotero7
TeXstudio is a fully featured LaTeX editor. Our goal is to make writing LaTeX documents as easy and comfortable as possible.
🗑️ Cleanup script for macOS (DEPRECATED)
👨💻 Python cleanup script for macOS
Template for writing a PhD thesis in Markdown
The LaTeX template for Rutgers MS Thesis or PhD Dissertation
🔺 Ternary plotting library for python with matplotlib
train and use graph-based ML models of potential energy surfaces