Frost-group / LeadCopperApatiteLinks
Modelling the new Lead-Copper apatite proposed room temperature supeconductor
☆32Updated 2 years ago
Alternatives and similar repositories for LeadCopperApatite
Users that are interested in LeadCopperApatite are comparing it to the libraries listed below
Sorting:
- The Cosmos numerical relativity code (with unstructured AMR)☆20Updated last year
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation…☆47Updated last year
- OpenMM Metal Plugin☆15Updated 11 months ago
- ☆52Updated 2 years ago
- ☆23Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆79Updated last week
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- ☆21Updated this week
- Julia Bindings for Atomic Simulation Environment☆38Updated 4 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- A julia package for the manipulation of crystal net representations and topology☆44Updated 2 months ago
- ☆16Updated 5 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆44Updated last month
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆56Updated this week
- ☆35Updated last week
- ☆12Updated 10 years ago
- Material of the seminar "Julia for Materials Modelling"☆29Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated 3 weeks ago
- plug-n-play black box optimizer for high-throughput computing☆50Updated 2 years ago
- Ab Initio Energies☆10Updated 3 weeks ago
- Python-based library for working with computational chemistry files☆19Updated 4 months ago
- ☆17Updated last year
- This is a mirror. Please check our main website on gitlab.☆29Updated last week
- Mindless molecule generator in a Python package.☆39Updated last month
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago