Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown potential energy surface.
Computational-Chemistry
12 posts tagged with computational-chemistry.
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential energy surface.
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown potential energy surface.
Implementing the Müller-Brown Potential in PyTorch
A practical guide to implementing the Müller-Brown potential energy surface in PyTorch, comparing analytical derivatives with automatic …
DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
Summary of Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, a novel pre-training framework that learns molecule-adaptive and atom-specific noise …
Location of Saddle Points and Minimum Energy Paths by a Constrained Simplex Optimization Procedure
Summary of Müller and Brown's 1979 paper introducing a novel gradient-free method based on constrained simplex optimization for locating transition …
The Dark Side of the Forces: Assessing Non-Conservative Force Models for Atomistic Machine Learning
Summary of Bigi et al.'s 2025 paper that critically evaluates the trend of using non-conservative force models in atomistic machine learning, …
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity
Summary of Luo et al.'s 2025 paper introducing SPHNet, an SE(3)-equivariant network that uses adaptive sparsity to dramatically improve the efficiency …
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Summary of Fu et al.'s 2025 paper that bridges the gap between test-set accuracy and downstream task performance for MLIPs by proposing energy …
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
Summary of Lu et al.'s 2025 paper introducing SpaceFormer, a Transformer-based framework that models the entire 3D space around a molecule—not just …
Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation showing liquid argon behavior.
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Summary of Daw and Baskes's 1984 paper that introduces the Embedded-Atom Method (EAM), a semi-empirical, many-body potential that became a cornerstone …