raghurama123 / NumericalMethodsOldLinks
Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.github.io/teaching.html)
☆12Updated 3 years ago
Alternatives and similar repositories for NumericalMethodsOld
Users that are interested in NumericalMethodsOld are comparing it to the libraries listed below
Sorting:
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆17Updated 3 months ago
- Chemical Data Science and Engineering - University of Toronto☆22Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated last week
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- ☆12Updated 5 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 6 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Course repository for 06-623☆13Updated 5 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- ☆27Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆23Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- ☆18Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- X3D for Atomic Simulation Environment☆14Updated 5 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Quick tools for materials chemistry☆19Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated last week
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆45Updated last month
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year