yfyh2013/mlff

Machine learned force field

mlff

Machine learning force field generator implemented according to Botu et. al.'s pioneering works (Ref. 1, 2).

To compile

make

To run

./mlff input/inp

Input File

Lattice card

Keyword	Type	Meaning
Neta	int	Dimension of eta grid
eta	float;float	Uniformly generating a logarithmic-law grid.
lat_len	float;float;float	lattice const: a, b, c
lat_ang	float;float;float	lattice const: alpha, beta, gamma
Rc	float	cut off radius
shuffle	bool	shuffle the fingerprint or not
inp_path	string;string;string	path;start_num;end_num
write	bool	Writing the fingerprint files?
out_path	string	path to write fingerprint files

Training card

Keyword	Type	Meaning
Ntrain	int	training samples
k	int	k-fold cross validation
Nlbd	int	number of lambda's
lbd	float;float	lambda grid is generated in the same way as eta grid

SGD card

Keyword	Type	Meaning
tau0	float	In formulat (tau0 + t)^(-kappa)
kappa	float	In formulat (tau0 + t)^(-kappa)
MAXITER	int	maximum number of iterations
Nbatch	int	size of batch for batch SGD

Data File

Format: x;y;z;Fx;Fy;Fz

Output file

Format: Vx(eta_1);Vx(eta_2);...;V(eta_Neta);Fx