abhijeetgangan / a2c_aseLinks
An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.
☆12Updated last week
Alternatives and similar repositories for a2c_ase
Users that are interested in a2c_ase are comparing it to the libraries listed below
Sorting:
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- ☆27Updated 2 months ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- dataset augmentation for atomistic machine learning☆20Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- A collection of files related to machine learning force fields☆21Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆13Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆13Updated 3 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated 3 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 week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- ☆27Updated 3 months ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆46Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆14Updated last month
- ☆11Updated last year
- Quick tools for materials chemistry☆19Updated last year
- DFT dataset and machine learning models for high entropy alloys☆17Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆25Updated 11 months ago
- A software for automating materials science computations☆33Updated last week
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- ☆26Updated 11 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆21Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago