Jupyter notebook for an introduction to atomic-scale machine learning class
☆17Nov 14, 2023Updated 2 years ago
Alternatives and similar repositories for ale-notebooks
Users that are interested in ale-notebooks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆37Mar 16, 2026Updated last week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆18Aug 20, 2025Updated 7 months ago
- This repository is intended to provide some basic CUDA programming practices in Fortran 90.☆17May 17, 2018Updated 7 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- desambiguation, ForwardDiff over Measurements☆11May 30, 2025Updated 9 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆19Mar 6, 2026Updated 3 weeks ago
- Python library for adaptive QM/MM methods☆28Feb 10, 2020Updated 6 years ago
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- ☆12Apr 15, 2024Updated last year
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- ☆12Dec 2, 2025Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Convert PDB files to LAMMPS data and force field files.☆19Oct 9, 2017Updated 8 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- Implementation of sparse Pauli dynamics in Python☆14Oct 5, 2025Updated 5 months ago
- Haule's Repository for combination of Density Functional Theory and Embedded Dynamical Mean Field Theory implementation (Python 2.7 vers…☆15Apr 1, 2024Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Mar 18, 2026Updated last week
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆13Mar 19, 2026Updated last week
- Suite of Python scripts for Perturbo testing and postprocessing☆16Oct 2, 2025Updated 5 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- public version of our general contraction code project☆11Jan 26, 2026Updated 2 months ago
- ☆10Mar 31, 2023Updated 2 years ago
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago
- A modern DFT + DMFT computation framework☆16Oct 2, 2025Updated 5 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Mar 2, 2026Updated 3 weeks ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Apr 1, 2025Updated 11 months ago
- ☆13Mar 19, 2026Updated last week
- python library for dimensionality reduction☆33Oct 28, 2025Updated 4 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Alternative backends for constructing MPOs from sums of operators.☆15Mar 9, 2026Updated 2 weeks ago
- ☆11Jan 6, 2024Updated 2 years ago
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- A high-performance matrix product state(MPS) algorithms library based on GraceQ/tensor☆19May 20, 2022Updated 3 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆20Mar 13, 2026Updated 2 weeks ago
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- ☆11Apr 17, 2023Updated 2 years ago