Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
☆22Jul 11, 2020Updated 6 years ago
Alternatives and similar repositories for workshop-july-2020
Users that are interested in workshop-july-2020 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24Jun 1, 2023Updated 3 years ago
- Assets for the Materials Project workshop in Aug 2016☆12Nov 28, 2016Updated 9 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Tool for finding atomic environments in crystal structures☆24Mar 6, 2026Updated 5 months ago
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 3 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆20Mar 6, 2026Updated 5 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Python Data and Scripting course for computational chemists☆89Jun 30, 2024Updated 2 years ago
- ☆19Jul 16, 2026Updated last month
- Examples for pscf (polymer self-consistent field theory)☆10Nov 12, 2021Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- [Epics入门小册](https://slowsailknownothing.github.io/EpicsGuide/)☆14Dec 11, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- USER-MESO package for LAMMPS☆13Oct 9, 2016Updated 9 years ago
- Collective variables by artificial neural networks☆11Mar 16, 2022Updated 4 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- ☆15Feb 17, 2019Updated 7 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆72Jan 8, 2026Updated 7 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 5, 2024Updated 2 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆48Nov 12, 2021Updated 4 years ago
- ☆16Sep 30, 2024Updated last year
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Repository of TBPLaS (tight-binding package for large-scale simulation)☆18Apr 11, 2024Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆96Nov 5, 2025Updated 9 months ago
- An FEM code for battery-related physics☆13Feb 19, 2026Updated 5 months ago
- OASYS Reboot - A fork of lucarebuffi/OASYS1 to use ales-erjavec/orange-canvas☆15Oct 6, 2025Updated 10 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago