abhijeetgangan / a2c_aseLinks
An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.
☆11Updated 2 months ago
Alternatives and similar repositories for a2c_ase
Users that are interested in a2c_ase are comparing it to the libraries listed below
Sorting:
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 5 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆29Updated 2 weeks ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- ☆26Updated 3 weeks ago
- dataset augmentation for atomistic machine learning☆20Updated 2 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆14Updated last month
- Tools for machine learnt interatomic potentials☆38Updated this week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated this week
- ☆28Updated 2 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆12Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- ☆15Updated 2 weeks ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- A software for automating materials science computations☆31Updated 3 months ago
- ☆26Updated 10 months ago
- materials science related animations☆11Updated 8 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Quick tools for materials chemistry☆19Updated last year
- X3D for Atomic Simulation Environment☆14Updated 4 years ago
- DFT dataset and machine learning models for high entropy alloys☆16Updated last year