CrystalFormer is a transformer-based autoregressive model tailored for generating crystalline materials while adhering to space group symmetry, enhancing data and computational efficiency. It allows for conditional generation through a structured framework, which includes reinforcement learning and Markov chain Monte Carlo methods. The model supports various functionalities such as generating specific crystal structures and evaluating their validity and novelty.
+ crystal-structure
machine-learning ✓
generative-modeling ✓
reinforcement-learning ✓
space-group ✓