polymlp-00253 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2435.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred260.png

Equation of state

../../../../_images/polymlp_eos260.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep260.png

Phonon density of states

../../../../_images/polymlp_phonon_dos260.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-41979-[Diamond-C(cF8)]

-3.72171

-3.72168

icsd-31829-[Graphite(3R)]

-3.72169

-3.7215

icsd-167204-[Ge(hP8)]

-3.71261

-3.71303

icsd-30101-[Wurtzite-ZnS(2H)]

-3.70356

-3.70369

icsd-245950-[Ge(cF136)]

-3.69554

-3.69567

icsd-181908-[Si(I4/mmm)]

-3.63828

-3.63795

icsd-165132-[B28]

-3.61118

-3.61113

icsd-88820-[Si(HP)]

-3.58491

-3.58433

icsd-173517-[Ge(HP)]

-3.58021

-3.58241

icsd-245956-[Ge]

-3.57935

-3.57956

icsd-182732-[BN(P1)]

-3.50697

-3.50883

icsd-56503-[GaSb]

-3.5053

-3.50711

icsd-236662-[Sn]

-3.5053

-3.50711

icsd-653719-[Bi]

-3.50514

-3.50565

icsd-109012-[Li(cI16)]

-3.50034

-3.50066

icsd-189786-[Si(oS16)]

-3.49804

-3.50047

icsd-109035-[Ca.15Sn.85]

-3.49255

-3.49196

icsd-97742-[Sb2Te3]

-3.49246

-3.49261

icsd-162256-[Ga]

-3.49233

-3.49396

icsd-52501-[Te(mP4)]

-3.49222

-3.49352

icsd-653381-[U]

-3.49215

-3.49344

icsd-43211-[Po(alpha)]

-3.48939

-3.49268

icsd-181082-[C(P1)]

-3.48939

-3.49268

icsd-109027-[Sr(HP)]

-3.48938

-3.49268

icsd-162242-[Ca(III)]

-3.48938

-3.49027

icsd-653045-[Se(gamma)]

-3.48935

-3.48962

icsd-616526-[As]

-3.48932

-3.48961

icsd-42679-[Sb(mP4)]

-3.48904

-3.49002

icsd-31692-[Pu(mP16)]

-3.48898

-3.4914

icsd-644520-[N2(epsilon)]

-3.48897

-3.48896

icsd-57192-[Cs(tP8)]

-3.48894

-3.49278

icsd-26482-[N2(cP8)]

-3.48874

-3.49263

icsd-27249-[CO]

-3.48863

-3.49255

icsd-52412-[Sc]

-3.48857

-3.49237

icsd-182587-[Nickeline-NiAs]

-3.46937

-3.46989

icsd-31170-[C(P63mc)]

-3.46934

-3.4699

icsd-189460-[MnP]

-3.46922

-3.46955

icsd-43251-[S8(Fddd)]

-3.46623

-3.46655

icsd-30606-[Se(beta)]

-3.46324

-3.46384

icsd-109018-[Cs(HP)]

-3.43624

-3.43745

icsd-182760-[C(C2/m)]

-3.43313

-3.43327

icsd-653797-[Pu(mS34)]

-3.42958

-3.43003

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.42123

-3.41987

icsd-236858-[O8]

-3.42044

-3.42114

icsd-648333-[Pa]

-3.4184

-3.41686

icsd-246446-[Bi(III)]

-3.4184

-3.41686

icsd-189436-[B(tP50)]

-3.41416

-3.41433

icsd-194468-[I2]

-3.41401

-3.41442

icsd-56897-[SmNiSb]

-3.41392

-3.41304

icsd-187431-[CaHg2]

-3.41384

-3.41302

icsd-652876-[hcp-Mg]

-3.41174

-3.41203

icsd-248500-[O2(mS4)]

-3.41146

-3.41279

icsd-24892-[N2]

-3.41117

-3.41822

icsd-639810-[In]

-3.41091

-3.41248

icsd-168172-[I(Immm)]

-3.4109

-3.41246

icsd-104296-[Hg(LT)]

-3.41051

-3.41006

icsd-52914-[ccp-Cu]

-3.41051

-3.41107

icsd-108682-[Pr(hP6)]

-3.41037

-3.41049

icsd-157920-[IrV]

-3.41032

-3.41222

icsd-15535-[O2(hR2)]

-3.40966

-3.4144

icsd-652633-[Sm]

-3.4073

-3.41076

icsd-52916-[La]

-3.4057

-3.40631

icsd-161381-[K(HP)]

-3.40554

-3.40636

icsd-76156-[bcc-W]

-3.4028

-3.39819

icsd-43216-[Sn(tI2)]

-3.40279

-3.3982

icsd-76166-[U(beta)-CrFe]

-3.39848

-3.3996

icsd-280872-[Ta(tP30)]

-3.39847

-3.39954

icsd-76041-[U(beta)]

-3.3964

-3.3979

icsd-609832-[P(black)]

-3.39263

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39049

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38848

-3.3885

icsd-2091-[Se3S5]

-3.38667

-3.38706

icsd-165725-[Co(tP28)]

-3.38391

-3.38407

icsd-642937-[Mn(cP20)]

-3.38075

-3.37927

icsd-37090-[S6]

-3.37801

-3.37884

icsd-109028-[Bi(I4/mcm)]

-3.37528

-3.37646

icsd-656457-[Po(hR1)]

-3.37157

-3.37108

icsd-105489-[FeB]

-3.36027

-3.36059

icsd-62747-[B(hR12)]

-3.35901

-3.35866

icsd-108326-[Cr3Si]

-3.3588

-3.35974

icsd-26463-[S12]

-3.34923

-3.34975

icsd-185973-[C3N2]

-3.34058

-3.34024

icsd-193439-[Graphite(2H)]

-3.29608

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28096

-3.28265

icsd-28540-[H2]

-3.03057

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4943

4.2817

4.2817

4.2817

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.7046

3.3826

3.3826

3.3826

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4716

2.8873

2.8873

2.6971

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0632

2.7173

2.7173

2.7173

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.4011

5.783

5.783

5.783

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4716

2.8873

2.8873

2.6971

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2326

2.9192

2.9192

4.6039

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7397

5.2068

5.2068

2.8675

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8831

3.5979

3.5979

3.0037

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.8559

7.0815

7.0815

4.085

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

60.8

62.2

62.2

0.0

0.0

0.0

62.2

60.8

62.2

0.0

0.0

0.0

62.2

62.2

60.8

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3
Elastic constants [bcc]

1

2

3

4

5

6

40.3

78.1

78.1

0.0

0.0

0.0

78.1

40.3

78.1

0.0

0.0

0.0

78.1

78.1

40.3

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.9
Elastic constants [hcp]

1

2

3

4

5

6

107.1

82.8

8.6

0.0

0.0

0.0

82.8

107.2

8.6

0.0

0.0

0.0

8.6

8.6

165.9

0.0

0.0

0.0

0.0

0.0

0.0

40.0

0.0

0.0

0.0

0.0

0.0

0.0

40.1

0.0

0.0

0.0

0.0

0.0

0.0

14.4
Elastic constants [sc]

1

2

3

4

5

6

150.1

27.7

27.7

0.0

0.0

0.0

27.7

150.1

27.7

0.0

0.0

0.0

27.7

27.7

150.1

0.0

0.0

0.0

0.0

0.0

0.0

11.8

0.0

0.0

0.0

0.0

0.0

0.0

11.8

0.0

0.0

0.0

0.0

0.0

0.0

11.8
Elastic constants [diamond]

1

2

3

4

5

6

106.0

36.6

36.6

0.0

0.0

0.0

36.6

106.0

36.6

0.0

0.0

0.0

36.6

36.6

106.0

0.0

0.0

0.0

0.0

0.0

0.0

71.0

0.0

0.0

0.0

0.0

0.0

0.0

71.0

0.0

0.0

0.0

0.0

0.0

0.0

71.0
Elastic constants [Ga]

1

2

3

4

5

6

165.9

8.6

8.6

0.0

0.0

0.0

8.6

107.1

82.8

0.0

0.0

0.0

8.6

82.8

107.2

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

40.1

0.0

0.0

0.0

0.0

0.0

0.0

40.2
Elastic constants [In]

1

2

3

4

5

6

94.1

45.2

59.0

0.0

0.0

0.0

45.2

94.1

59.0

0.0

0.0

0.0

59.0

59.0

76.4

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

150.0

6.1

47.9

0.0

0.0

0.0

6.1

150.0

47.9

0.0

0.0

0.0

47.9

47.9

100.2

0.0

0.0

0.0

0.0

0.0

0.0

37.6

0.0

0.0

0.0

0.0

0.0

0.0

37.6

0.0

0.0

0.0

0.0

0.0

0.0

42.7
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

76.9

47.2

59.4

0.0

0.0

0.0

47.2

76.9

59.4

0.0

0.0

0.0

59.4

59.4

98.2

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

34.9
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

153.1

5.3

12.1

0.0

0.0

0.0

5.3

153.1

12.1

0.0

0.0

0.0

12.1

12.1

141.9

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

28.6